Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.80	11.61	-54.04	0	2	-1	40	299.434	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.80	11.03	-5.3	1	2	0	37	300.442	5	↓ MOL2 SDF SMILES Flexibase

Vendor Notes

Note Type	Comments	Provided By
Mp [°C]	179 - 184	Acros Organics
MP	180	TCI
Melting_Point	180-182?	Alfa-Aesar
Melting_Point	180-182°	Alfa-Aesar
UniProt Database Links	2A5B_HUMAN; 2A5D_HUMAN; AB1IP_HUMAN; ACL6B_MOUSE; ADA10_PIG; ADH7_HUMAN; ADH7_MOUSE; ADIG_MOUSE; AGO3_BOVIN; AGO3_HUMAN; AGO3_MOUSE; AHR_HUMAN; AHR_MOUSE; AHR_RAT; AL1A1_BOVIN; AL1A1_CHICK; AL1A1_HORSE; AL1A1_HUMAN; AL1A1_MACFA; AL1A1_MESAU; AL1A1_MOUSE	ChEBI
Purity	95+%	Matrix Scientific
Purity	98%	Fluorochem
Patent Database Links	EP0930075; EP1523982; EP1527770; GB2156676; US2004132796; US2005070571; US2005070575; US2005085539; US2006199840; US2007202065; US2007232572; US2008188559; US2008194534	ChEBI
H phrase	H312: Harmful in contact with skin	Acros Organics
H phrase	H312: Harmful in contact with skin; H335: May cause respiratory irritation; H302: Harmful if swallowed; H319: Causes serious eye irritation; H315: Causes skin irritation; H361d: Suspected of damaging the unborn child	Acros Organics
Warnings	IRRITANT	Matrix Scientific
Therapy	keratolytic	SMDC Iconix
therap	keratolytic, antiacne, antineoplastic	MicroSource Spectrum
PUBCHEM_SUBSTANCE_COMMENT	NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : R-8595	NIH Clinical Collection via PubChem
Target	Others	Selleck Chemicals
P phrase	P280: Wear protective gloves/protective clothing/eye protection/face protection	Acros Organics
P phrase	P280: Wear protective gloves/protective clothing/eye protection/face protection; P281: Use personal protective equipment as required; P302 + P352: IF ON SKIN: Wash with plenty of soap and water; P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P301+	Acros Organics
R phrase	R21/22: Harmful in contact with skin and if swallowed.	Acros Organics
R phrase	R21/22: Harmful in contact with skin and if swallowed.; R36/37/38: Irritating to eyes, respiratory system and skin.; R63: Possible risk of harm to the unborn child.	Acros Organics
Reactome Database Links	REACT_13550; REACT_13572; REACT_13626	ChEBI
Target	Retinoid Receptor	Selleck Chemicals
S phrase	S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.	Acros Organics
S phrase	S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.	Acros Organics
PUBCHEM_SUBSTANCE_COMMENT	SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: R-8595	NIH Clinical Collection via PubChem
Hazard	XN: Harmful	Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
RABP1-1-E	Cellular Retinoic Acid-binding Protein I (cluster #1 Of 1), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
RABP2-1-E	Cellular Retinoic Acid-binding Protein II (cluster #1 Of 1), Eukaryotic	Eukaryotes	2	0.55	Binding ≤ 10μM
RARA-1-E	Retinoic Acid Receptor Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	6	0.52	Binding ≤ 10μM
RARB-2-E	Retinoic Acid Receptor Beta (cluster #2 Of 2), Eukaryotic	Eukaryotes	5	0.53	Binding ≤ 10μM
RARG-2-E	Retinoic Acid Receptor Gamma (cluster #2 Of 2), Eukaryotic	Eukaryotes	4	0.53	Binding ≤ 10μM
RXRA-1-E	Retinoid X Receptor Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	82	0.45	Binding ≤ 10μM
RXRB-2-E	Retinoid X Receptor Beta (cluster #2 Of 2), Eukaryotic	Eukaryotes	306	0.41	Binding ≤ 10μM
RXRG-1-E	Retinoid X Receptor Gamma (cluster #1 Of 1), Eukaryotic	Eukaryotes	350	0.41	Binding ≤ 10μM
RARA-1-E	Retinoic Acid Receptor Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	7	0.52	Functional ≤ 10μM
RARB-1-E	Retinoic Acid Receptor Beta (cluster #1 Of 1), Eukaryotic	Eukaryotes	80	0.45	Functional ≤ 10μM
RARG-1-E	Retinoic Acid Receptor Gamma (cluster #1 Of 1), Eukaryotic	Eukaryotes	6	0.52	Functional ≤ 10μM
RXRA-1-E	Retinoid X Receptor Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	900	0.38	Functional ≤ 10μM
RXRB-1-E	Retinoid X Receptor Beta (cluster #1 Of 1), Eukaryotic	Eukaryotes	54	0.46	Functional ≤ 10μM
RXRG-2-E	Retinoid X Receptor Gamma (cluster #2 Of 2), Eukaryotic	Eukaryotes	1225	0.38	Functional ≤ 10μM
Z50518-2-O	Human Herpesvirus 4 (cluster #2 Of 5), Other	Other	15	0.50	Functional ≤ 10μM
Z50594-7-O	Mus Musculus (cluster #7 Of 9), Other	Other	31	0.48	Functional ≤ 10μM
Z80135-1-O	F9 (cluster #1 Of 1), Other	Other	200	0.43	Functional ≤ 10μM
Z80156-5-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #5 Of 12), Other	Other	5	0.53	Functional ≤ 10μM
Z80166-10-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #10 Of 12), Other	Other	4300	0.34	Functional ≤ 10μM
Z80224-2-O	MCF7 (Breast Carcinoma Cells) (cluster #2 Of 14), Other	Other	585	0.40	Functional ≤ 10μM
Z80377-2-O	PaCa2 (cluster #2 Of 2), Other	Other	9500	0.32	Functional ≤ 10μM
Z80390-8-O	PC-3 (Prostate Carcinoma Cells) (cluster #8 Of 10), Other	Other	2000	0.36	Functional ≤ 10μM
Z80475-1-O	SK-BR-3 (Breast Adenocarcinoma) (cluster #1 Of 3), Other	Other	2	0.55	Functional ≤ 10μM
Z80712-1-O	T47D (Breast Carcinoma Cells) (cluster #1 Of 7), Other	Other	6	0.52	Functional ≤ 10μM
Z81170-2-O	LNCaP (Prostate Carcinoma) (cluster #2 Of 5), Other	Other	500	0.40	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
RABP1_MOUSE	P62965	Cellular Retinoic Acid-binding Protein I, Mouse	0.4	0.60	Binding ≤ 1μM
RABP1_CHICK	P40220	Cellular Retinoic Acid-binding Protein I, Chick	370	0.41	Binding ≤ 1μM
RABP2_MOUSE	P22935	Cellular Retinoic Acid-binding Protein II, Mouse	2	0.55	Binding ≤ 1μM
RARA_MOUSE	P11416	Retinoic Acid Receptor Alpha, Mouse	15	0.50	Binding ≤ 1μM
RARA_HUMAN	P10276	Retinoic Acid Receptor Alpha, Human	0.1	0.64	Binding ≤ 1μM
RARB_HUMAN	P10826	Retinoic Acid Receptor Beta, Human	0.4	0.60	Binding ≤ 1μM
RARB_MOUSE	P22605	Retinoic Acid Receptor Beta, Mouse	13	0.50	Binding ≤ 1μM
RARG_HUMAN	P13631	Retinoic Acid Receptor Gamma, Human	0.2	0.62	Binding ≤ 1μM
RARG_MOUSE	P18911	Retinoic Acid Receptor Gamma, Mouse	18	0.49	Binding ≤ 1μM
RXRA_MOUSE	P28700	Retinoid X Receptor Alpha, Mouse	1000	0.38	Binding ≤ 1μM
RXRA_HUMAN	P19793	Retinoid X Receptor Alpha, Human	0.4	0.60	Binding ≤ 1μM
RXRB_MOUSE	P28704	Retinoid X Receptor Beta, Mouse	1000	0.38	Binding ≤ 1μM
RXRB_HUMAN	P28702	Retinoid X Receptor Beta, Human	0.5	0.59	Binding ≤ 1μM
RXRG_HUMAN	P48443	Retinoid X Receptor Gamma, Human	1.4	0.56	Binding ≤ 1μM
RXRG_MOUSE	P28705	Retinoid X Receptor Gamma, Mouse	350	0.41	Binding ≤ 1μM
RABP1_MOUSE	P62965	Cellular Retinoic Acid-binding Protein I, Mouse	0.4	0.60	Binding ≤ 10μM
RABP1_CHICK	P40220	Cellular Retinoic Acid-binding Protein I, Chick	370	0.41	Binding ≤ 10μM
RABP2_MOUSE	P22935	Cellular Retinoic Acid-binding Protein II, Mouse	2	0.55	Binding ≤ 10μM
RARA_MOUSE	P11416	Retinoic Acid Receptor Alpha, Mouse	15	0.50	Binding ≤ 10μM
RARA_HUMAN	P10276	Retinoic Acid Receptor Alpha, Human	0.1	0.64	Binding ≤ 10μM
RARB_MOUSE	P22605	Retinoic Acid Receptor Beta, Mouse	13	0.50	Binding ≤ 10μM
RARB_HUMAN	P10826	Retinoic Acid Receptor Beta, Human	0.4	0.60	Binding ≤ 10μM
RARG_MOUSE	P18911	Retinoic Acid Receptor Gamma, Mouse	18	0.49	Binding ≤ 10μM
RARG_HUMAN	P13631	Retinoic Acid Receptor Gamma, Human	0.2	0.62	Binding ≤ 10μM
RXRA_MOUSE	P28700	Retinoid X Receptor Alpha, Mouse	1000	0.38	Binding ≤ 10μM
RXRA_HUMAN	P19793	Retinoid X Receptor Alpha, Human	0.4	0.60	Binding ≤ 10μM
RXRB_MOUSE	P28704	Retinoid X Receptor Beta, Mouse	1000	0.38	Binding ≤ 10μM
RXRB_HUMAN	P28702	Retinoid X Receptor Beta, Human	0.5	0.59	Binding ≤ 10μM
RXRG_HUMAN	P48443	Retinoid X Receptor Gamma, Human	1.4	0.56	Binding ≤ 10μM
RXRG_MOUSE	P28705	Retinoid X Receptor Gamma, Mouse	350	0.41	Binding ≤ 10μM
Z80135	Z80135	F9	200	0.43	Functional ≤ 10μM
Z80156	Z80156	HL-60 (Promyeloblast Leukemia Cells)	5	0.53	Functional ≤ 10μM
Z80166	Z80166	HT-29 (Colon Adenocarcinoma Cells)	4300	0.34	Functional ≤ 10μM
Z50518	Z50518	Human Herpesvirus 4	15.4	0.50	Functional ≤ 10μM
Z81170	Z81170	LNCaP (Prostate Carcinoma)	10000	0.32	Functional ≤ 10μM
Z80224	Z80224	MCF7 (Breast Carcinoma Cells)	580	0.40	Functional ≤ 10μM
Z50594	Z50594	Mus Musculus	31	0.48	Functional ≤ 10μM
Z80377	Z80377	PaCa2	9500	0.32	Functional ≤ 10μM
Z80390	Z80390	PC-3 (Prostate Carcinoma Cells)	2000	0.36	Functional ≤ 10μM
RARA_HUMAN	P10276	Retinoic Acid Receptor Alpha, Human	240	0.42	Functional ≤ 10μM
RARB_HUMAN	P10826	Retinoic Acid Receptor Beta, Human	1	0.57	Functional ≤ 10μM
RARG_HUMAN	P13631	Retinoic Acid Receptor Gamma, Human	0.1	0.64	Functional ≤ 10μM
RXRA_HUMAN	P19793	Retinoid X Receptor Alpha, Human	1084	0.38	Functional ≤ 10μM
RXRB_HUMAN	P28702	Retinoid X Receptor Beta, Human	1394	0.37	Functional ≤ 10μM
RXRG_HUMAN	P48443	Retinoid X Receptor Gamma, Human	1100	0.38	Functional ≤ 10μM
Z80475	Z80475	SK-BR-3 (Breast Adenocarcinoma)	1.7	0.56	Functional ≤ 10μM
Z80712	Z80712	T47D (Breast Carcinoma Cells)	200	0.43	Functional ≤ 10μM

Direct Reactome Annotations (via ChEBI)

Description	Species
Import of palmitoyl-CoA into the mitochondrial matrix	Gallus gallus Bos taurus Drosophila melanogaster Taeniopygia guttata Homo sapiens Rattus norvegicus Xenopus tropicalis Danio rerio Canis familiaris Mus musculus
Miscellaneous substrates	Mus musculus Danio rerio Gallus gallus Xenopus tropicalis Sus scrofa Homo sapiens Canis familiaris Rattus norvegicus Bos taurus
Regulation of pyruvate dehydrogenase (PDH) complex	Bos taurus Xenopus tropicalis Rattus norvegicus Homo sapiens Gallus gallus Danio rerio Taeniopygia guttata Mus musculus Canis familiaris Drosophila melanogaster
Vitamins	Taeniopygia guttata Mus musculus Schizosaccharomyces pombe Arabidopsis thaliana Oryza sativa Sus scrofa Homo sapiens Bos taurus Saccharomyces cerevisiae Gallus gallus Canis familiaris Rattus norvegicus Xenopus tropicalis Danio rerio Dictyostelium discoideum

Reactome Annotations from Targets (via Uniprot)

Description	Species
Activation of gene expression by SREBF (SREBP)	Mus musculus (RXRA_MOUSE) Homo sapiens (RXRA_HUMAN)
BMAL1:CLOCK,NPAS2 activates circadian gene expression	Mus musculus (RXRA_MOUSE) Homo sapiens (RXRA_HUMAN)
Circadian Clock	Mus musculus (RXRA_MOUSE) Homo sapiens (RXRA_HUMAN)
Endogenous sterols	Homo sapiens (RXRA_HUMAN) Mus musculus (RXRA_MOUSE)
Import of palmitoyl-CoA into the mitochondrial matrix	Gallus gallus (RABP1_CHICK) Mus musculus (RABP2_MOUSE) Homo sapiens (RXRA_HUMAN)
Nuclear Receptor transcription pathway	Mus musculus (RARA_MOUSE) Homo sapiens (RARA_HUMAN)
PPARA activates gene expression	Mus musculus (RXRA_MOUSE) Homo sapiens (RXRA_HUMAN)
Recycling of bile acids and salts	Mus musculus (RXRA_MOUSE) Homo sapiens (RXRA_HUMAN)
Regulation of lipid metabolism by Peroxisome proliferator-activated receptor alp	Mus musculus (RXRA_MOUSE) Homo sapiens (RXRA_HUMAN)
Regulation of pyruvate dehydrogenase (PDH) complex	Gallus gallus (RABP1_CHICK) Mus musculus (RABP2_MOUSE) Homo sapiens (RXRA_HUMAN)
REV-ERBA represses gene expression	Homo sapiens (RXRA_HUMAN) Mus musculus (RXRA_MOUSE)
RORA activates circadian gene expression	Mus musculus (RXRA_MOUSE) Homo sapiens (RXRA_HUMAN)
Synthesis of bile acids and bile salts	Mus musculus (RXRA_MOUSE) Homo sapiens (RXRA_HUMAN)
Synthesis of bile acids and bile salts via 27-hydroxycholesterol	Homo sapiens (RXRA_HUMAN) Mus musculus (RXRA_MOUSE)
Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol	Mus musculus (RXRA_MOUSE) Homo sapiens (RXRA_HUMAN)
Transcriptional activation of mitochondrial biogenesis	Homo sapiens (RXRA_HUMAN) Mus musculus (RXRA_MOUSE)
Transcriptional Regulation of Adipocyte Differentiation in 3T3-L1 Pre-adipocytes	Mus musculus (RXRA_MOUSE)
Transcriptional regulation of white adipocyte differentiation	Homo sapiens (RXRA_HUMAN) Mus musculus (RXRA_MOUSE)
YAP1- and WWTR1 (TAZ)-stimulated gene expression	Homo sapiens (RXRA_HUMAN) Mus musculus (RXRA_MOUSE)