Summary

IMPPAT Phytochemical identifier: IMPHY000878

Phytochemical name: Isoeuphol

Synonymous chemical names:
isoeuphoral

External chemical identifiers:
CID:472762, ZINC:ZINC000006491670

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Chemical structure information

SMILES:
CC(=CCC[C@H](C1=C2CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C)C

InChI:
InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-29(7)23(22)12-13-25-28(6)17-16-26(31)27(4,5)24(28)15-19-30(25,29)8/h10,21,24-26,31H,9,11-19H2,1-8H3/t21-,24+,25-,26+,28+,29-,30-/m1/s1

InChIKey:
ISSSGGUZUSDMCE-HDOMBLFPSA-N

DeepSMILES:
CC=CCC[C@H]C=CCC[C@H][C@@][C@@]6CC9))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))))C)))))C

Functional groups:
CC(C)=C(C)C, CC=C(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCC3C4CCCCC4CCC3C2CC1

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: Triterpenoids

NP Classifier Class: Dammarane and Protostane triterpenoids

NP-Likeness score: 3.196

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Chemical structure download