Ethinyl Estradiol

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	629b93be-2fe0-4e71-81ed-950d2f4b6a43
Taxonomy	Lipids and lipid-like molecules > Steroids and steroid derivatives > Estrane steroids > Estrogens and derivatives
IUPAC Name	(8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
SMILES (Canonical)	CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)O
SMILES (Isomeric)	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)O
InChI	InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1
InChI Key	BFPYWIDHMRZLRN-SLHNCBLASA-N
Popularity	16,723 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₀H₂₄O₂
Molecular Weight	296.40 g/mol
Exact Mass	296.177630004 g/mol
Topological Polar Surface Area (TPSA)	40.50 Å²
XlogP	3.70

Synonyms

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Ethynylestradiol

57-63-6

Ethynyl estradiol

ETHINYLESTRADIOL

Ethinyloestradiol

17-Ethinylestradiol

Estinyl

Ginestrene

17alpha-Ethynylestradiol

Amenoron

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL206	P03372	Estrogen receptor alpha	0.23 nM 2 nM	Ki IC50	via Super-PRED via Super-PRED
CHEMBL242	Q92731	Estrogen receptor beta	0.025 nM 8.1 nM	Ki IC50	via Super-PRED via Super-PRED
CHEMBL3305	P04278	Testis-specific androgen-binding protein	154.88 nM	Kd	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	99.13%	89.05%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.74%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.93%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.93%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.63%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	91.55%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.49%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.40%	97.25%
CHEMBL2034	P04150	Glucocorticoid receptor	89.47%	94.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.67%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.23%	95.89%
CHEMBL238	Q01959	Dopamine transporter	88.13%	95.88%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	87.74%	97.33%
CHEMBL2581	P07339	Cathepsin D	87.67%	98.95%
CHEMBL3227	P41594	Metabotropic glutamate receptor 5	87.22%	96.42%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	87.01%	93.40%
CHEMBL217	P14416	Dopamine D2 receptor	86.90%	95.62%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.91%	89.62%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.36%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.37%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.09%	92.94%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	83.06%	100.00%
CHEMBL259	P32245	Melanocortin receptor 4	81.57%	95.38%
CHEMBL1871	P10275	Androgen Receptor	81.43%	96.43%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.47%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.21%	85.14%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Artemisia salsoloides

Clinopodium gilliesii

Clinopodium grandiflorum

Clinopodium nepeta subsp. spruneri

Clinopodium serpyllifolium subsp. fruticosum

Eucalyptus bridgesiana

Eucalyptus camaldulensis

Eucalyptus forrestiana