Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID014522

Phytochemical name: 17alpha-Estradiol

Synonymous chemical names:
alpha-estradiol, 17-alpha-estradiol

External chemical identifiers:
CID:CID_68570, ChEMBL:CHEMBL286452, ChEBI:CHEBI:17160, ZINC:ZINC000003815415, FDASRS:3VQ38D63M7, SureChEMBL:SCHEMBL121568, MolPort-003-941-332

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Chemical structure information

SMILES:
Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@H]2O)C

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

InChIKey:
VOXZDWNPVJITMN-SFFUCWETSA-N

DeepSMILES:
Occcccc6)CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@H]5O)))))C

Functional groups:
cO, CO

Link to spectral information:
MSBNK-Athens_Univ-AU281701, MSBNK-Athens_Univ-AU281702, MSBNK-Athens_Univ-AU281703, MSBNK-Athens_Univ-AU281704, MSBNK-Athens_Univ-AU281705, MSBNK-Athens_Univ-AU281706

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCC1C2CCC2CCCC21

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Estrane steroids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Estrane steroids

NP-Likeness score: 2.239

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Chemical structure download