Summary

IMPPAT Phytochemical identifier: IMPHY007915

Phytochemical name: Elasterol

Synonymous chemical names:
elasterol

External chemical identifiers:
CID:15599640

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Chemical structure information

SMILES:
CC[C@@H](C(=C)C)CC[C@H](C1=CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2)O)C

InChI:
InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11-12,20-23,26-27,30H,2,7-10,13-18H2,1,3-6H3/t20-,21?,22+,23+,26+,27+,28+,29-/m1/s1

InChIKey:
DKSHBTRJYGOZLX-XQZPYVLNSA-N

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

Functional groups:
C=C(C)C, CC=C(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCC3C(=CCC4CCCCC43)C2C1

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: Stigmastanes and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Stigmastane steroids

NP-Likeness score: 2.873

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Chemical structure download