Summary

IMPPAT Phytochemical identifier: IMPHY013247

Phytochemical name: Stigmasteryl ferulate

Synonymous chemical names:
stigmasteryl ferulate

External chemical identifiers:
CID:15056831, ChEMBL:CHEMBL3797863, ZINC:ZINC000255247083, FDASRS:2560PXB85N

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Chemical structure information

SMILES:
CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)/C=C/c1ccc(c(c1)OC)O)C

InChI:
InChI=1S/C39H56O4/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/h9-13,17-18,23,25-26,28,30-34,40H,8,14-16,19-22,24H2,1-7H3/b12-9+,18-11+/t26-,28-,30+,31+,32-,33+,34+,38+,39-/m1/s1

InChIKey:
NMWHNQAIHFWROQ-ZJNYQSGUSA-N

DeepSMILES:
CC[C@@H]CC)C))/C=C/[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)CC[C@@H]C6)OC=O)/C=C/cccccc6)OC)))O)))))))))))))))))))))))))C

Functional groups:
C/C=C/C, 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)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: Cholestane steroids, Stigmastane steroids

NP-Likeness score: 2.188

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Chemical structure download