Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID014521

Phytochemical name: Estrone

Synonymous chemical names:
estrone

External chemical identifiers:
CID:CID_5870, ChEMBL:CHEMBL1405, ChEBI:CHEBI:17263, ZINC:ZINC000013509425, FDASRS:X9XKA379T9, SureChEMBL:SCHEMBL21702, MolPort-001-742-529

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Chemical structure information

SMILES:
Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C

InChI:
InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1

InChIKey:
DNXHEGUUPJUMQT-CBZIJGRNSA-N

DeepSMILES:
Occcccc6)CC[C@@H][C@@H]6CC[C@][C@H]6CCC5=O)))))C

Functional groups:
cO, CC(=O)C

Link to spectral information:
MSBNK-Athens_Univ-AU239157, MSBNK-Athens_Univ-AU239159, MSBNK-Athens_Univ-AU239158, MSBNK-Athens_Univ-AU239101, MSBNK-Athens_Univ-AU239160, MSBNK-Antwerp_Univ-METOX_N104826_9CB7, MSBNK-Antwerp_Univ-METOX_N104826_9C9C, MSBNK-ACES_SU-AS001524, MSBNK-Antwerp_Univ-METOX_N104826_B8BB

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C1CCC1c3ccccc3CCC12

Scaffold Graph/Node level:
OC1CCC2C1CCC1C3CCCCC3CCC21

Scaffold Graph level:
CC1CCC2C1CCC1C3CCCCC3CCC21

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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: 2.1

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Chemical structure download