Summary

IMPPAT Phytochemical identifier: IMPHY006257

Phytochemical name: Gamma-oryzanol

Synonymous chemical names:
gamma-oryzanol

External chemical identifiers:
CID:6450219

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Chemical structure information

SMILES:
COc1cc(/C=C/C(=O)O[C@H]2CC[C@]34C(C2(C)C)CCC2[C@@]4(C3)CC[C@]3([C@@]2(C)CC[C@@H]3C(CCC=C(C)C)C)C)ccc1O

InChI:
InChI=1S/C40H58O4/c1-26(2)10-9-11-27(3)29-18-20-38(7)33-16-15-32-36(4,5)34(19-21-39(32)25-40(33,39)23-22-37(29,38)6)44-35(42)17-13-28-12-14-30(41)31(24-28)43-8/h10,12-14,17,24,27,29,32-34,41H,9,11,15-16,18-23,25H2,1-8H3/b17-13+/t27?,29-,32?,33?,34+,37-,38+,39-,40+/m1/s1

InChIKey:
FODTZLFLDFKIQH-AEUNZGHWSA-N

DeepSMILES:
COccc/C=C/C=O)O[C@H]CC[C@@]CC6C)C))CCC[C@@]6C7)CC[C@][C@@]6C)CC[C@@H]5CCCC=CC)C)))))C))))))C)))))))))))))))))ccc6O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OC1CCC23CC24CCC2CCCC2C4CCC3C1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OC1CCC23CC24CCC2CCCC2C4CCC3C1

Scaffold Graph level:
CC(CCC1CCCCC1)CC1CCC23CC24CCC2CCCC2C4CCC3C1

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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: Cycloartanols and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Cycloartane triterpenoids

NP-Likeness score: 2.682

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Chemical structure download