Summary

IMPPAT Phytochemical identifier: IMPHY006356

Phytochemical name: 24-Ethyl-25-dehydrolophenol acetate, 24-beta

Synonymous chemical names:
24-beta-ethyl-25-(27)-dehydrolophenol

External chemical identifiers:
CID:6427303

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Chemical structure information

SMILES:
CC[C@@H](C(=C)C)CCC(C1CCC2C1(C)CCC1C2=CC[C@@H]2C1(C)CCC([C@H]2C)OC(=O)C)C

InChI:
InChI=1S/C32H52O2/c1-9-24(20(2)3)11-10-21(4)26-14-15-28-25-12-13-27-22(5)30(34-23(6)33)17-19-32(27,8)29(25)16-18-31(26,28)7/h12,21-22,24,26-30H,2,9-11,13-19H2,1,3-8H3/t21?,22-,24+,26?,27-,28?,29?,30?,31?,32?/m0/s1

InChIKey:
UACMKUJYWHZEHR-MSKZTLAISA-N

DeepSMILES:
CC[C@@H]C=C)C))CCCCCCCC5C)CCCC6=CC[C@@H]C6C)CCC[C@H]6C))OC=O)C)))))))))))))))))))C

Functional groups:
C=C(C)C, CC=C(C)C, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCC3CCC2C2CCCCC2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

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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

NP-Likeness score: 2.81

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Chemical structure download