Summary

IMPPAT Phytochemical identifier: IMPHY007308

Phytochemical name: 28-Isoavenasterol acetate

Synonymous chemical names:
28-isoavenasterol

External chemical identifiers:
CID:91746804

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Chemical structure information

SMILES:
C/C=C(/C(C)C)CC[C@H]([C@H]1CCC2([C@]1(C)CCC1C2=CCC2[C@]1(C)CC[C@@H](C2)OC(=O)C)C)C

InChI:
InChI=1S/C32H52O2/c1-9-24(21(2)3)11-10-22(4)27-15-18-32(8)29-13-12-25-20-26(34-23(5)33)14-17-30(25,6)28(29)16-19-31(27,32)7/h9,13,21-22,25-28H,10-12,14-20H2,1-8H3/b24-9+/t22-,25?,26+,27-,28?,30+,31-,32?/m1/s1

InChIKey:
UKBUAVLRSUYDBZ-AWNLEHAGSA-N

DeepSMILES:
C/C=C/CC)C))CC[C@H][C@H]CCC[C@]5C)CCCC6=CCC[C@]6C)CC[C@@H]C6)OC=O)C)))))))))))))))C)))))C

Functional groups:
C/C=C(C)C, CC(=O)OC, CC=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCC3CCC2C2CCCCC2C1

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: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Stigmastane steroids

NP-Likeness score: 3.161

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Chemical structure download