Summary

IMPPAT Phytochemical identifier: IMPHY010320

Phytochemical name: Phyllanthostigmasterol

Synonymous chemical names:
phyllanthostigmasterol

External chemical identifiers:
CID:100951227

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Chemical structure information

SMILES:
CC[C@@H](C(C)C)C/C=C(/[C@H]1CCC[C@H]2[C@H](CC[C@@H]1C)[C@@]1(C)CC[C@@H](CC1=CC2)O)C

InChI:
InChI=1S/C29H50O/c1-7-23(20(2)3)13-11-21(4)27-10-8-9-24-14-15-25-19-26(30)17-18-29(25,6)28(24)16-12-22(27)5/h11,15,20,22-24,26-28,30H,7-10,12-14,16-19H2,1-6H3/b21-11+/t22-,23+,24+,26-,27+,28-,29-/m0/s1

InChIKey:
OOFQTKSXIDIPAM-QQHFXPEXSA-N

DeepSMILES:
CC[C@@H]CC)C))C/C=C/[C@H]CCC[C@H][C@H]CC[C@@H]9C))))[C@@]C)CC[C@@H]CC6=CC%10))))O)))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCCC2C2CCCCCCCC2C1

Scaffold Graph/Node level:
C1CCCC2CCC3CCCCC3C2CCC1

Scaffold Graph level:
C1CCCC2CCC3CCCCC3C2CCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Stigmastane steroids

NP-Likeness score: 2.095

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Chemical structure download