Summary
IMPPAT Phytochemical identifier: IMPHY013350
Phytochemical name: Oryzanol
Synonymous chemical names:oryzanol
External chemical identifiers:CID:24868322
Chemical structure information
SMILES:
COc1cc(/C=C/C(=O)O[C@H]2CC[C@]34[C@H](C2(C)C)CC[C@@]2([C@@]4(C3)CC[C@]3(C2CC[C@@H]3[C@@H](CCC(=C)C(C)C)C)C)C)ccc1OInChI:
InChI=1S/C41H60O4/c1-26(2)27(3)10-11-28(4)30-14-16-34-38(30,7)22-23-41-25-40(41)21-19-35(37(5,6)33(40)18-20-39(34,41)8)45-36(43)17-13-29-12-15-31(42)32(24-29)44-9/h12-13,15,17,24,26,28,30,33-35,42H,3,10-11,14,16,18-23,25H2,1-2,4-9H3/b17-13+/t28-,30-,33+,34?,35+,38-,39+,40-,41+/m1/s1InChIKey:
ZIWPYEIAPMTNTE-WTHHACQLSA-NDeepSMILES:
COccc/C=C/C=O)O[C@H]CC[C@@][C@H]C6C)C))CC[C@@][C@@]6C7)CC[C@]C6CC[C@@H]5[C@@H]CCC=C)CC)C)))))C))))))C)))))C)))))))))))))ccc6OFunctional groups:
C=C(C)C, c/C=C/C(=O)OC, cO, cOC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OC1CCC23CC24CCC2CCCC2C4CCC3C1Scaffold Graph/Node level:
OC(CCC1CCCCC1)OC1CCC23CC24CCC2CCCC2C4CCC3C1Scaffold Graph level:
CC(CCC1CCCCC1)CC1CCC23CC24CCC2CCCC2C4CCC3C1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Lipids and lipid-like moleculesClassyFire Class: Prenol lipids
ClassyFire Subclass: Triterpenoids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Triterpenoids
NP Classifier Class: Cycloapotirucallane triterpenoids, Cycloartane triterpenoids
NP-Likeness score: 2.731
Chemical structure download