Summary

IMPPAT Phytochemical identifier: IMPHY001140

Phytochemical name: Azadiradionol

Synonymous chemical names:
azadiradionol

External chemical identifiers:
CID:102316535

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Chemical structure information

SMILES:
CC(CC[C@@H]([C@@H]1C(=O)C=C2[C@@]1(C)CC[C@H]1[C@@]2(C)[C@H](OC(=O)C)C[C@@H]2[C@]1(C)C=CC(=O)C2(C)C)C)O

InChI:
InChI=1S/C30H44O5/c1-17(9-10-18(2)31)26-20(33)15-23-29(26,7)13-11-21-28(6)14-12-24(34)27(4,5)22(28)16-25(30(21,23)8)35-19(3)32/h12,14-15,17-18,21-22,25-26,31H,9-11,13,16H2,1-8H3/t17-,18?,21+,22-,25+,26+,28+,29+,30+/m0/s1

InChIKey:
CMRZGEHWMGLZNJ-FCJWWUNXSA-N

DeepSMILES:
CCCC[C@@H][C@@H]C=O)C=C[C@@]5C)CC[C@H][C@@]6C)[C@H]OC=O)C)))C[C@@H][C@]6C)C=CC=O)C6C)C))))))))))))))))))C))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2C(CCC3C2CCC2CC(=O)C=CC23)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C4CC(O)CC4CCC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C4CC(C)CC4CCC23)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesterterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Apotirucallane triterpenoids

NP-Likeness score: 3.169

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Chemical structure download