Note Type	Comments	Provided By
MP	253 - 255 °C	Fluorochem
MP	253-255o C	Indofine
MP	253-255°C	Indofine
MP	254°	Matrix Scientific
Mp [°C]	261 - 263	Acros Organics
MP	263-265°	Oakwood Chemical
UniProt Database Links	4CL1_ARATH; 4CL1_DICDI; 4CL1_ORYSJ; 4CL1_PETCR; 4CL1_SOLTU; 4CL1_SOYBN; 4CL1_TOBAC; 4CL2_ARATH; 4CL2_DICDI; 4CL2_ORYSJ; 4CL2_PETCR; 4CL2_SOLTU; 4CL2_SOYBN; 4CL2_TOBAC; 4CL3_ARATH; 4CL3_DICDI; 4CL3_ORYSJ; 4CL4_ARATH; 4CL4_ORYSJ; 4CL5_ORYSJ; 4CL_PINTA; 4CL_	ChEBI
Purity	50-97%	APIChem
ALOGPS_SOLUBILITY	6.88e-02 g/l	DrugBank-experimental
Purity	95+%	Matrix Scientific
Purity	>98%	Fluorochem
Indications	antidiabetic	KeyOrganics Bioactives
Indications	antidiabetic, obesity, cancer	KeyOrganics Bioactives
Therapy	antifungal, antibacterial	SMDC Iconix
Indications	antioxidant, antiviral	KeyOrganics Bioactives
biological_use	Bactericide	IBScreen Bioactives
Target	Cellular tumor antigen p53(P04637)&Apoptosis regulator BAX(Q07812)&Apoptotic protease-activating factor 1(O14727)&RAC-alpha serine/threonine-protein kinase(P31749)&Signal transducer and activator of transcription 1-alpha/beta(P42224)&Caspase-3(P42574)&NAD	Herbal Ingredients Targets
Patent Database Links	EP1574499; EP1669067; EP1676570; EP1726292; EP1762234; EP1779858; EP1825850; EP1837056; EP1844784; EP1852430; EP1872792; EP1897530; EP1911358; EP1925311; EP1932516; EP1932517; EP1952796; EP1982603; EP1982707; EP1992322; GB2362101; US2003199581; US20041163	ChEBI
biological_use	Fungicide	IBScreen Bioactives IBScreen Bioactives
H phrase	H318: Causes serious eye damage	Acros Organics
H phrase	H318: Causes serious eye damage; H335: May cause respiratory irritation; H315: Causes skin irritation; H317: May cause an allergic skin reaction; H302: Harmful if swallowed	Acros Organics
Warnings	IRRITANT	Matrix Scientific
Target	Mediator of DNA damage checkpoint protein 1(Q14676)&Cellular tumor antigen p53(P04637)&Cyclin-dependent kinase inhibitor 1(P38936)&Cell division control protein 2 homolog(P06493)&Apoptosis regulator BAX(Q07812)	Herbal Ingredients Targets
PUBCHEM_SUBSTANCE_COMMENT	NCC_SAMPLE_SUPPLIER : Sigma Chemical Company; NCC_SUPPLIER_STRUCTURE_ID : R5010	NIH Clinical Collection via PubChem
biological_use	Neutriceutical with a positive influence on blood lipid profile	IBScreen Bioactives
P phrase	P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing	Acros Organics
P phrase	P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing; P310: Immediately call a POISON CENTER or doctor/physician; P280: Wear eye protection/face protection; P26	Acros Organics
R phrase	R22: Harmful if swallowed.	Acros Organics
R phrase	R22: Harmful if swallowed.; R37/38: Irritating to respiratory system and skin.; R41: Risk of serious damage to eyes.; R43: May cause sensitisation by skin contact.	Acros Organics
biological_use	Resveratrol in red wines has been postulated to be associated with beneficial health effects	IBScreen Bioactives
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: Sigma Chemical Company; SUPPLIER_STRUCTURE_ID: R5010	NIH Clinical Collection via PubChem
Target	Sirtuin	Selleck Chemicals
mechanism	Tyrosinase inhibitor	IBScreen Bioactives
Patent Database Links	US2003069277; US2008268097; WO2005037843; WO2006101761; WO2007098091	ChEBI
Hazard	XN: Harmful	Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AHR-1-E	Aryl Hydrocarbon Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	169	0.56	Binding ≤ 10μM
CAH1-4-E	Carbonic Anhydrase I (cluster #4 Of 12), Eukaryotic	Eukaryotes	2210	0.47	Binding ≤ 10μM
CAH12-2-E	Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic	Eukaryotes	950	0.50	Binding ≤ 10μM
CAH13-7-E	Carbonic Anhydrase XIII (cluster #7 Of 7), Eukaryotic	Eukaryotes	4090	0.44	Binding ≤ 10μM
CAH14-4-E	Carbonic Anhydrase XIV (cluster #4 Of 8), Eukaryotic	Eukaryotes	830	0.50	Binding ≤ 10μM
CAH15-1-E	Carbonic Anhydrase 15 (cluster #1 Of 6), Eukaryotic	Eukaryotes	9360	0.41	Binding ≤ 10μM
CAH2-5-E	Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic	Eukaryotes	2770	0.46	Binding ≤ 10μM
CAH3-1-E	Carbonic Anhydrase III (cluster #1 Of 6), Eukaryotic	Eukaryotes	9090	0.42	Binding ≤ 10μM
CAH4-3-E	Carbonic Anhydrase IV (cluster #3 Of 16), Eukaryotic	Eukaryotes	4470	0.44	Binding ≤ 10μM
CAH5A-8-E	Carbonic Anhydrase VA (cluster #8 Of 10), Eukaryotic	Eukaryotes	4750	0.44	Binding ≤ 10μM
CAH5B-4-E	Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic	Eukaryotes	4640	0.44	Binding ≤ 10μM
CAH6-2-E	Carbonic Anhydrase VI (cluster #2 Of 8), Eukaryotic	Eukaryotes	8070	0.42	Binding ≤ 10μM
CAH7-2-E	Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic	Eukaryotes	4350	0.44	Binding ≤ 10μM
CAH9-3-E	Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic	Eukaryotes	810	0.50	Binding ≤ 10μM
ESR1-5-E	Estrogen Receptor Alpha (cluster #5 Of 5), Eukaryotic	Eukaryotes	785	0.50	Binding ≤ 10μM
NQO2-4-E	Quinone Reductase 2 (cluster #4 Of 4), Eukaryotic	Eukaryotes	960	0.50	Binding ≤ 10μM
PGH1-2-E	Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic	Eukaryotes	830	0.50	Binding ≤ 10μM
PGH2-1-E	Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic	Eukaryotes	3490	0.45	Binding ≤ 10μM
PGH1-1-E	Cyclooxygenase-1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	2840	0.46	Functional ≤ 10μM
Z102306-4-O	Aorta (cluster #4 Of 6), Other	Other	6918	0.42	Functional ≤ 10μM
Z80156-1-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other	Other	5000	0.44	Functional ≤ 10μM
Z80224-12-O	MCF7 (Breast Carcinoma Cells) (cluster #12 Of 14), Other	Other	0	0.00	Functional ≤ 10μM
Z80418-1-O	RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #1 Of 9), Other	Other	4000	0.44	Functional ≤ 10μM
Z80492-2-O	SK-N-SH (Neuroblastoma Cells) (cluster #2 Of 2), Other	Other	0	0.00	Functional ≤ 10μM
Z80682-7-O	A549 (Lung Carcinoma Cells) (cluster #7 Of 11), Other	Other	0	0.00	Functional ≤ 10μM
Z81247-2-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other	Other	0	0.00	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AHR_RABIT	O02747	Aryl Hydrocarbon Receptor, Rabit	169	0.56	Binding ≤ 1μM
CAH9_HUMAN	Q16790	Carbonic Anhydrase IX, Human	810	0.50	Binding ≤ 1μM
CAH12_HUMAN	O43570	Carbonic Anhydrase XII, Human	950	0.50	Binding ≤ 1μM
CAH14_HUMAN	Q9ULX7	Carbonic Anhydrase XIV, Human	830	0.50	Binding ≤ 1μM
PGH1_HUMAN	P23219	Cyclooxygenase-1, Human	830	0.50	Binding ≤ 1μM
PGH1_SHEEP	P05979	Cyclooxygenase-1, Sheep	380	0.53	Binding ≤ 1μM
PGH2_HUMAN	P35354	Cyclooxygenase-2, Human	750	0.50	Binding ≤ 1μM
ESR1_HUMAN	P03372	Estrogen Receptor Alpha, Human	785	0.50	Binding ≤ 1μM
NQO2_HUMAN	P16083	Quinone Reductase 2, Human	450	0.52	Binding ≤ 1μM
AHR_RABIT	O02747	Aryl Hydrocarbon Receptor, Rabit	169	0.56	Binding ≤ 10μM
CAH15_MOUSE	Q99N23	Carbonic Anhydrase 15, Mouse	9360	0.41	Binding ≤ 10μM
CAH1_HUMAN	P00915	Carbonic Anhydrase I, Human	2210	0.47	Binding ≤ 10μM
CAH2_HUMAN	P00918	Carbonic Anhydrase II, Human	2770	0.46	Binding ≤ 10μM
CAH3_HUMAN	P07451	Carbonic Anhydrase III, Human	9090	0.42	Binding ≤ 10μM
CAH4_HUMAN	P22748	Carbonic Anhydrase IV, Human	4470	0.44	Binding ≤ 10μM
CAH9_HUMAN	Q16790	Carbonic Anhydrase IX, Human	810	0.50	Binding ≤ 10μM
CAH5A_HUMAN	P35218	Carbonic Anhydrase VA, Human	4750	0.44	Binding ≤ 10μM
CAH5B_HUMAN	Q9Y2D0	Carbonic Anhydrase VB, Human	4640	0.44	Binding ≤ 10μM
CAH6_HUMAN	P23280	Carbonic Anhydrase VI, Human	8070	0.42	Binding ≤ 10μM
CAH7_HUMAN	P43166	Carbonic Anhydrase VII, Human	4350	0.44	Binding ≤ 10μM
CAH12_HUMAN	O43570	Carbonic Anhydrase XII, Human	950	0.50	Binding ≤ 10μM
CAH13_HUMAN	Q8N1Q1	Carbonic Anhydrase XIII, Human	4090	0.44	Binding ≤ 10μM
CAH14_HUMAN	Q9ULX7	Carbonic Anhydrase XIV, Human	830	0.50	Binding ≤ 10μM
PGH1_SHEEP	P05979	Cyclooxygenase-1, Sheep	2800	0.46	Binding ≤ 10μM
PGH1_HUMAN	P23219	Cyclooxygenase-1, Human	1100	0.49	Binding ≤ 10μM
PGH2_SHEEP	P79208	Cyclooxygenase-2, Sheep	3490	0.45	Binding ≤ 10μM
PGH2_HUMAN	P35354	Cyclooxygenase-2, Human	1300	0.48	Binding ≤ 10μM
ESR1_HUMAN	P03372	Estrogen Receptor Alpha, Human	785	0.50	Binding ≤ 10μM
NQO2_HUMAN	P16083	Quinone Reductase 2, Human	450	0.52	Binding ≤ 10μM
Z80682	Z80682	A549 (Lung Carcinoma Cells)	0.1	0.82	Functional ≤ 10μM
Z102306	Z102306	Aorta	6918.30971	0.42	Functional ≤ 10μM
PGH1_HUMAN	P23219	Cyclooxygenase-1, Human	2840	0.46	Functional ≤ 10μM
Z81247	Z81247	HeLa (Cervical Adenocarcinoma Cells)	0.1	0.82	Functional ≤ 10μM
Z80156	Z80156	HL-60 (Promyeloblast Leukemia Cells)	5000	0.44	Functional ≤ 10μM
Z80224	Z80224	MCF7 (Breast Carcinoma Cells)	0.1	0.82	Functional ≤ 10μM
Z80418	Z80418	RAW264.7 (Monocytic-macrophage Leukemia Cells)	4000	0.44	Functional ≤ 10μM
Z80492	Z80492	SK-N-SH (Neuroblastoma Cells)	0.1	0.82	Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description	Species
COX reactions	Homo sapiens (PGH1_HUMAN)
Erythrocytes take up carbon dioxide and release oxygen	Homo sapiens (CAH1_HUMAN)
Erythrocytes take up oxygen and release carbon dioxide	Homo sapiens (CAH1_HUMAN)
Nicotinamide salvaging	Homo sapiens (PGH2_HUMAN)
Nuclear Receptor transcription pathway	Homo sapiens (ESR1_HUMAN)
Nuclear signaling by ERBB4	Homo sapiens (ESR1_HUMAN)
Regulation of gene expression by Hypoxia-inducible Factor	Homo sapiens (CAH9_HUMAN)
Reversible hydration of carbon dioxide	Homo sapiens (CAH12_HUMAN)
Synthesis of 15-eicosatetraenoic acid derivatives	Homo sapiens (PGH2_HUMAN)
Synthesis of Prostaglandins (PG) and Thromboxanes (TX)	Homo sapiens (PGH1_HUMAN)

Analogs ( Draw Identity 99% 90% 80% 70% )

12353732

Synonyms (143)
Vendors (50)
Annotations (37)
Representations (1)
Notes (37)
Targets (37)
Clustered (26)
Reactome (10)
Rings (0)
Analogs (1)