Summary

IMPPAT Phytochemical identifier: IMPHY000759

Phytochemical name: Icterogenin

Synonymous chemical names:
icterogenin

External chemical identifiers:
CID:45268134, ChEMBL:CHEMBL554122, ZINC:ZINC000070631571

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Chemical structure information

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

InChI:
InChI=1S/C35H52O6/c1-9-21(2)28(38)41-27-19-30(3,4)18-23-22-10-11-25-31(5)14-13-26(37)32(6,20-36)24(31)12-15-34(25,8)33(22,7)16-17-35(23,27)29(39)40/h9-10,23-25,27,36H,11-20H2,1-8H3,(H,39,40)/b21-9-/t23-,24-,25-,27-,31+,32-,33-,34-,35+/m1/s1

InChIKey:
NZQARWYKOBSGNY-GGIHXLTRSA-N

DeepSMILES:
C/C=CC=O)O[C@@H]CCC)C)C[C@H][C@]6CC[C@@]C6=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CCC=O)[C@]6C)CO)))))))))))))))C))))C=O)O))))))))))/C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C(CCC3C4CCC5CCCCC5C4=CCC23)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)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: Oleanane triterpenoids

NP-Likeness score: 3.468

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Chemical structure download