Summary

IMPPAT Phytochemical identifier: IMPHY004789

Phytochemical name: 5-Dehydro-avenasterol

Synonymous chemical names:
5-dehydro-avenasterol, 5-dehydroavenasterol

External chemical identifiers:
CID:44263331, ZINC:ZINC000059789297, SureChEMBL:SCHEMBL4625891

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Chemical structure information

SMILES:
C/C=C(C(C)C)/CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC=C2[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/h7,10-11,19-20,23,25-27,30H,8-9,12-18H2,1-6H3/b21-7-/t20-,23+,25-,26+,27+,28+,29-/m1/s1

InChIKey:
XPRWWANUPMYKMF-HVEGQNEHSA-N

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

Functional groups:
C/C=C(/C)C, CC1=CC=C(C)CC1, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCCC2C2CCC3CCCC3C2=C1

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: 3.09

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Chemical structure download