Summary

IMPPAT Phytochemical identifier: IMPHY000494

Phytochemical name: Phyllanthenol

Synonymous chemical names:
phyllanthenol

Chemical structure information

SMILES:
CC(=C)CCC[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)[C@H](O)CC(=O)C2(C)C)C)C

InChI:
InChI=1S/C30H50O2/c1-19(2)10-9-11-20(3)21-14-16-29(7)22-12-13-24-27(4,5)25(31)18-26(32)30(24,8)23(22)15-17-28(21,29)6/h20-24,26,32H,1,9-18H2,2-8H3/t20-,21-,22+,23-,24-,26+,28-,29+,30+/m0/s1

InChIKey:
SPNKMBYYYRRZPV-JHOGMOBVSA-N

DeepSMILES:
CC=C)CCC[C@@H][C@@H]CC[C@][C@@]5C)CC[C@H][C@H]6CC[C@@H][C@]6C)[C@H]O)CC=O)C6C)C))))))))))))))C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C(CCC3C4CCCC4CCC23)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C4CCCC4CCC23)C1

Scaffold Graph level:
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: Triterpenoids

NP Classifier Class: Cycloartane triterpenoids, Lanostane, Tirucallane and Euphane triterpenoids

NP-Likeness score: 2.809

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Chemical structure download