Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018167

Phytochemical name: Estren

Synonymous chemical names:
Estren

External chemical identifiers:
CID:CID_9921701

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Chemical structure information

SMILES:
O[C@@H]1CC[C@H]2C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C

InChI:
InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,12-17,19-20H,2-9H2,1H3/t12-,13+,14-,15-,16+,17+,18+/m1/s1

InChIKey:
CMXKUJNZWYTFJN-AXSMETJDSA-N

DeepSMILES:
O[C@@H]CC[C@H]C=C6)CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5O)))))C

Functional groups:
CO, CC(=CC)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCC3C4CCCC4CCC3C2CCC1

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: Androstane steroids, Estrane steroids

NP-Likeness score: 2.748

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Chemical structure download