Estra-1,3,5(10)-triene-3,17-diol

Details

• Internal ID: 69dec53a-f78e-43bb-93a9-b5b5691ea85a
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Estrane steroids > Estrogens and derivatives
• IUPAC Name: (8R,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
• SMILES (Canonical): CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O
• SMILES (Isomeric): C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2O)CCC4=C3C=CC(=C4)O
• InChI: InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17?,18+/m1/s1
• InChI Key: VOXZDWNPVJITMN-WKUFJEKOSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₄O₂
• Molecular Weight: 272.40 g/mol
• Exact Mass: 272.177630004 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 4.00

Synonyms

• CHEBI:23965
• estradiols
• Epitope ID:140085
• SCHEMBL1649986
• Q12415847
• (8R,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1871	P10275	Androgen Receptor	19.1 nM	IC50	via Super-PRED
CHEMBL1293237	P54132	Bloom syndrome protein	22.4 nM	Potency	via Super-PRED
CHEMBL206	P03372	Estrogen receptor alpha	0.004 nM	EC50	via Super-PRED
CHEMBL242	Q92731	Estrogen receptor beta	0.01 nM	EC50	via Super-PRED
CHEMBL3429	P11474	Estrogen-related receptor alpha	3.6 nM	IC50	via Super-PRED
CHEMBL3751	O95718	Estrogen-related receptor beta	3.2 nM	IC50	via Super-PRED
CHEMBL5872	Q99527	G-protein coupled estrogen receptor 1	0.3 nM	EC50	via Super-PRED
CHEMBL1293235	P02545	Prelamin-A/C	223.9 nM	Potency	via Super-PRED
CHEMBL1293232	Q16637	Survival motor neuron protein	1.4 nM	Potency	via Super-PRED
CHEMBL3305	P04278	Testis-specific androgen-binding protein	1.479 nM	Kd	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.45%	91.11%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	98.42%	89.05%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.36%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	94.57%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.37%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.15%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.67%	95.89%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	92.00%	91.79%
CHEMBL2581	P07339	Cathepsin D	91.88%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.23%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.07%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.38%	95.56%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	87.04%	85.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.00%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.94%	90.71%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	85.72%	97.33%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	84.69%	93.40%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.52%	92.94%
CHEMBL5203	P33316	dUTP pyrophosphatase	83.66%	99.18%
CHEMBL238	Q01959	Dopamine transporter	83.64%	95.88%
CHEMBL217	P14416	Dopamine D2 receptor	82.88%	95.62%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.68%	89.62%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	81.54%	90.24%

Plants that contains it

• Arabidopsis thaliana

Cross-Links

• PubChem: 9811784
• LOTUS: LTS0045208
• wikiData: Q12415847