Summary

IMPPAT Phytochemical identifier: IMPHY004950

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

Synonymous chemical names:
cycloartenyl ferulate

External chemical identifiers:
CID:5316239

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Chemical structure information

SMILES:
COc1cc(/C=C/C(=O)O[C@H]2CCC3C(C2(C)C)CCC2[C@@]3(CC)CC[C@]3(C2(C)CCC3C(CCC=C(C)C)C)C)ccc1O

InChI:
InChI=1S/C41H62O4/c1-10-41-25-24-39(7)30(28(4)13-11-12-27(2)3)22-23-40(39,8)35(41)19-16-31-32(41)17-20-36(38(31,5)6)45-37(43)21-15-29-14-18-33(42)34(26-29)44-9/h12,14-15,18,21,26,28,30-32,35-36,42H,10-11,13,16-17,19-20,22-25H2,1-9H3/b21-15+/t28?,30?,31?,32?,35?,36-,39+,40?,41-/m0/s1

InChIKey:
QVZGAIWUSYVGBJ-HJSCNZPOSA-N

DeepSMILES:
COccc/C=C/C=O)O[C@H]CCCCC6C)C))CCC[C@@]6CC))CC[C@]C6C)CCC5CCCC=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)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: Cucurbitacins

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Cycloartane triterpenoids

NP-Likeness score: 2.429

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Chemical structure download