Summary

IMPPAT Phytochemical identifier: IMPHY004457

Phytochemical name: [(10R,13R,17R)-17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Synonymous chemical names:
beta-sitosteryl ferulate

External chemical identifiers:
CID:5321349

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Chemical structure information

SMILES:
CCC(C(C)C)CCC([C@H]1CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CCC(C2)OC(=O)/C=Cc1ccc(c(c1)OC)O)C

InChI:
InChI=1S/C39H58O4/c1-8-28(25(2)3)12-9-26(4)32-15-16-33-31-14-13-29-24-30(19-21-38(29,5)34(31)20-22-39(32,33)6)43-37(41)18-11-27-10-17-35(40)36(23-27)42-7/h10-11,13,17-18,23,25-26,28,30-34,40H,8-9,12,14-16,19-22,24H2,1-7H3/b18-11-/t26?,28?,30?,31?,32-,33?,34?,38+,39-/m1/s1

InChIKey:
ROUSJNZGMHNWOS-CUVOBGGVSA-N

DeepSMILES:
CCCCC)C))CCC[C@H]CCC[C@]5C)CCCC6CC=C[C@]6C)CCCC6)OC=O)/C=Ccccccc6)OC)))O)))))))))))))))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OC1CCC2C(=CCC3C4CCCC4CCC23)C1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OC1CCC2C(CCC3C4CCCC4CCC23)C1

Scaffold Graph level:
CC(CCC1CCCCC1)CC1CCC2C(CCC3C4CCCC4CCC23)C1

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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: 2.116

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Chemical structure download