Summary

IMPPAT Phytochemical identifier: IMPHY002244

Phytochemical name: Isoazadirolide

Synonymous chemical names:
azadirolide, iso, isoazadirolide

External chemical identifiers:
CID:101425842

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Chemical structure information

SMILES:
COC(=O)CC1C2(C)C(OC3C2=C(C)C(C3)C2=CC(=O)OC2O)C2C3C1(C)C(OC(=O)C=C(C)C)CC(C3(C)CO2)O

InChI:
InChI=1S/C32H42O10/c1-14(2)8-23(35)41-21-12-20(33)30(4)13-39-26-27(30)31(21,5)19(11-22(34)38-7)32(6)25-15(3)16(9-18(25)40-28(26)32)17-10-24(36)42-29(17)37/h8,10,16,18-21,26-29,33,37H,9,11-13H2,1-7H3

InChIKey:
LWHAGFHXOKLHEU-UHFFFAOYSA-N

DeepSMILES:
COC=O)CCCC)COCC5=CC)CC5)C=CC=O)OC5O)))))))))))CCC6C)COC=O)C=CC)C)))))CCC6C)CO9)))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C(C2C=C3C(C2)OC2C3CC3CCCC4COC2C43)CO1

Scaffold Graph/Node level:
OC1CC(C2CC3OC4C(CC5CCCC6COC4C65)C3C2)CO1

Scaffold Graph level:
CC1CCC(C2CC3CC4C(CC5CCCC6CCC4C65)C3C2)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: 3.426

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Chemical structure download