Summary

IMPPAT Phytochemical identifier: IMPHY002627

Phytochemical name: Campestanyl ferulate

Synonymous chemical names:
campestanyl ferulate

External chemical identifiers:
CID:13786591, ChEMBL:CHEMBL3799176, ZINC:ZINC000120412313, FDASRS:GID12I848G

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Chemical structure information

SMILES:
COc1cc(/C=C/C(=O)O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2CC[C@@H]3[C@@H](CC[C@H](C(C)C)C)C)C)C)ccc1O

InChI:
InChI=1S/C38H58O4/c1-24(2)25(3)8-9-26(4)31-14-15-32-30-13-12-28-23-29(18-20-37(28,5)33(30)19-21-38(31,32)6)42-36(40)17-11-27-10-16-34(39)35(22-27)41-7/h10-11,16-17,22,24-26,28-33,39H,8-9,12-15,18-21,23H2,1-7H3/b17-11+/t25-,26-,28+,29+,30+,31-,32+,33+,37+,38-/m1/s1

InChIKey:
NLHPCZDTMWKEFC-GTKUFFLCSA-N

DeepSMILES:
COccc/C=C/C=O)O[C@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H]CC[C@H]CC)C))C))))C))))))C)))))))))C)))))))))ccc6O

Functional groups:
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: Steroids and steroid derivatives

ClassyFire Subclass: Steroid esters

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Cholestane steroids

NP-Likeness score: 1.901

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Chemical structure download