Summary

IMPPAT Phytochemical identifier: IMPHY000472

Phytochemical name: Isonimolicinolide

Synonymous chemical names:
isonimolicinolide

Chemical structure information

SMILES:
CC(=O)O[C@@H]1CC2C(C3C1(C)C1=CC(=O)[C@@]([C@@]1(CC3)C)(OC(=O)C)C1=CC(=O)OC1O)(C)C=CC(=O)C2(C)C

InChI:
InChI=1S/C30H36O9/c1-15(31)37-23-14-19-26(3,4)21(33)9-10-27(19,5)18-8-11-28(6)20(29(18,23)7)13-22(34)30(28,39-16(2)32)17-12-24(35)38-25(17)36/h9-10,12-13,18-19,23,25,36H,8,11,14H2,1-7H3/t18?,19?,23-,25?,27?,28-,29?,30+/m1/s1

InChIKey:
ZXURWFKNHWDZSV-XSVBSQRJSA-N

DeepSMILES:
CC=O)O[C@@H]CCCCC6C)C=CC=O)[C@@][C@@]5CC9))C))OC=O)C)))C=CC=O)OC5O))))))))))))C)C=CC=O)C6C)C

Functional groups:
CC(=O)OC, CC1=CC(=O)CC1, CC1=CC(=O)OC1O, CC=CC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2C(CCC3C4=CC(=O)C(C5=CC(=O)OC5)C4CCC32)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CCC2C3CC(O)C2C2COC(O)C2)C1

Scaffold Graph level:
CC1CCC2C(CCC3C2CCC2C3CC(C)C2C2CCC(C)C2)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: Limonoids

NP-Likeness score: 2.915

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Chemical structure download