Summary

IMPPAT Phytochemical identifier: IMPHY002413

Phytochemical name: Phyllanthol

Synonymous chemical names:
phyllantheol, phyllanthol

External chemical identifiers:
CID:101600095, ZINC:ZINC000255271658

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Chemical structure information

SMILES:
C[C@@H]1CC[C@]2([C@@H]([C@H]1C)[C@@]13CC[C@H]4[C@@]([C@]3(C1)CC2)(C)CC[C@@H]1[C@]4(C)CC[C@@H](C1(C)C)O)C

InChI:
InChI=1S/C30H50O/c1-19-8-12-26(5)16-17-30-18-29(30,24(26)20(19)2)15-10-22-27(6)13-11-23(31)25(3,4)21(27)9-14-28(22,30)7/h19-24,31H,8-18H2,1-7H3/t19-,20+,21+,22-,23+,24-,26-,27+,28-,29-,30-/m1/s1

InChIKey:
ULWYRERWMYGJNF-ULPBYVOSSA-N

DeepSMILES:
C[C@@H]CC[C@][C@@H][C@H]6C))[C@]CC[C@H][C@@][C@]6C7)CC%10)))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))))C

Functional groups:
CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC1C2CCC23CC12CCC1CCCCC13

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC23CC12CCC1CCCCC13

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC23CC12CCC1CCCCC13

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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: Bauerane triterpenoids

NP-Likeness score: 3.08

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Chemical structure download