Note Type	Comments	Provided By
biological_source	Obt. from human pregnancy urine and from pregnant mares' urine. Also a trace constit. of plant tissues, e.g. seeds of date (Phoenix dactylifera) and pomegranate (Punica gran	ZereneX Building Blocks
Mp [°C]	258 - 261	Acros Organics
MP	267 - 276	Enamine Building Blocks
MP	267...276	Enamine Building Blocks
ALOGPS_SOLUBILITY	3.94e-03 g/l	DrugBank-approved
purity	9.500000000000000e+001	Enamine Building Blocks Enamine Building Blocks
Purity	97%	APIChem
UniProt Database Links	ABCA8_HUMAN; ABCCB_HUMAN; CP191_CARAU; CP191_PIG; CP192_CARAU; CP192_PIG; CP193_PIG; CP19A_ANGJA; CP19A_BOVIN; CP19A_CALJA; CP19A_CANFA; CP19A_CAPHI; CP19A_CHICK; CP19A_COTJA; CP19A_HORSE; CP19A_HUMAN; CP19A_ICTPU; CP19A_LAGAC; CP19A_MOUSE; CP19A_ORENI; C	ChEBI
PUBCHEM_PATENT_ID	EP0555845A3; US3962416; US5391776; WO1996016332A1; WO1997011374A1	IBM Patent Data
Patent Database Links	EP1082319; EP1535618; EP1550447; EP1834959; EP1862167; EP1944041; US2002007073; US2003114431; US2003171346; US2005131005; US2005165039; US2005171186; US2005227971; US2006036098; US2006258661; US2006281761; US2007189977; US2007191321; US2007196323; US20071	ChEBI
mechanism	Estrogen	IBScreen Bioactives
Target	Estrogen/progestogen Receptor	Selleck Chemicals
H phrase	H302: Harmful if swallowed	Acros Organics
H phrase	H302: Harmful if swallowed; H351: Suspected of causing cancer; H312: Harmful in contact with skin; H317: May cause an allergic skin reaction; H332: Harmful if inhaled; H334: May cause allergy or asthma symptoms or breathing difficulties if inhaled; H361f:	Acros Organics
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; P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P304 + P341: IF INHALED: If breathing is difficult, remove to fresh air and keep at rest in a position comfortable for	Acros Organics
R phrase	R20/21/22: Harmful by inhalation, in contact with skin and if swallowed.	Acros Organics
R phrase	R20/21/22: Harmful by inhalation, in contact with skin and if swallowed.; R40: Limited evidence of a carcinogenic effect.; R42/43: May cause sensitisation by inhalation and skin contact.; R62: Possible risk of impaired fertility.; R63: Possible risk of ha	Acros Organics
Reactome Database Links	REACT_25243; REACT_6874; REACT_9954	ChEBI
S phrase	S36/37: Wear suitable protective clothing and gloves.	Acros Organics
S phrase	S36/37: Wear suitable protective clothing and gloves.; S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label where possible).	Acros Organics
biological_use	Used therapeutically in combination with other natural estrogens	IBScreen Bioactives
Hazard	XN: Harmful	Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DHB1-1-E	Estradiol 17-beta-dehydrogenase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	810	0.43	Binding ≤ 10μM
ESR1-1-E	Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic	Eukaryotes	96	0.49	Binding ≤ 10μM
ESR2-1-E	Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic	Eukaryotes	8	0.57	Binding ≤ 10μM
DHB1-1-E	Estradiol 17-beta-dehydrogenase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	330	0.45	Functional ≤ 10μM
ESR1-1-E	Estrogen Receptor Alpha (cluster #1 Of 3), Eukaryotic	Eukaryotes	120	0.48	Functional ≤ 10μM
ESR2-1-E	Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic	Eukaryotes	26	0.53	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	0	0.00	Functional ≤ 10μM
Z81247-2-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other	Other	26	0.53	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DHB1_HUMAN	P14061	Estradiol 17-beta-dehydrogenase 1, Human	109	0.49	Binding ≤ 1μM
ESR1_HUMAN	P03372	Estrogen Receptor Alpha, Human	0.7	0.64	Binding ≤ 1μM
ESR2_HUMAN	Q92731	Estrogen Receptor Beta, Human	2.1	0.61	Binding ≤ 1μM
DHB1_HUMAN	P14061	Estradiol 17-beta-dehydrogenase 1, Human	109	0.49	Binding ≤ 10μM
ESR1_HUMAN	P03372	Estrogen Receptor Alpha, Human	0.7	0.64	Binding ≤ 10μM
ESR2_HUMAN	Q92731	Estrogen Receptor Beta, Human	1135	0.42	Binding ≤ 10μM
DHB1_HUMAN	P14061	Estradiol 17-beta-dehydrogenase 1, Human	330	0.45	Functional ≤ 10μM
ESR1_HUMAN	P03372	Estrogen Receptor Alpha, Human	120	0.48	Functional ≤ 10μM
ESR2_HUMAN	Q92731	Estrogen Receptor Beta, Human	120	0.48	Functional ≤ 10μM
Z81247	Z81247	HeLa (Cervical Adenocarcinoma Cells)	166	0.47	Functional ≤ 10μM
Z80224	Z80224	MCF7 (Breast Carcinoma Cells)	0.1	0.70	Functional ≤ 10μM

Direct Reactome Annotations (via ChEBI)

Description	Species
Cytosolic sulfonation of small molecules	Xenopus tropicalis Rattus norvegicus Caenorhabditis elegans Taeniopygia guttata Oryza sativa Danio rerio Arabidopsis thaliana Sus scrofa Gallus gallus Homo sapiens Canis familiaris Bos taurus Mus musculus
Endogenous sterols	Homo sapiens Rattus norvegicus Gallus gallus Taeniopygia guttata Xenopus tropicalis Danio rerio Sus scrofa Bos taurus Canis familiaris Mus musculus
Estrogen biosynthesis	Dictyostelium discoideum Taeniopygia guttata Bos taurus Xenopus tropicalis Mus musculus Homo sapiens Rattus norvegicus Gallus gallus Danio rerio Sus scrofa Canis familiaris

Reactome Annotations from Targets (via Uniprot)

Description	Species
Estrogen biosynthesis	Homo sapiens (DHB1_HUMAN)
Nuclear Receptor transcription pathway	Homo sapiens (ESR1_HUMAN)
Nuclear signaling by ERBB4	Homo sapiens (ESR1_HUMAN)
The canonical retinoid cycle in rods (twilight vision)	Homo sapiens (DHB1_HUMAN)

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

No pre-computed analogs available. Try a structural similarity search.

Synonyms (203)
Vendors (35)
Annotations (36)
Representations (1)
Notes (24)
Targets (11)
Clustered (8)
Reactome (4)
Rings (0)
Analogs (0)