Summary

IMPPAT Phytochemical identifier: IMPHY010313

Phytochemical name: 17-epi-17-Hydroxyazadiradione

Synonymous chemical names:
17 epi hydroxyazadiradione

External chemical identifiers:
CID:52951894, ChEMBL:CHEMBL1774393, ChEBI:67288, ZINC:ZINC000013334044

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Chemical structure information

SMILES:
CC(=O)O[C@@H]1C[C@@H]2[C@]([C@@H]3[C@]1(C)C1=CC(=O)[C@]([C@@]1(CC3)C)(O)c1ccoc1)(C)C=CC(=O)C2(C)C

InChI:
InChI=1S/C28H34O6/c1-16(29)34-23-14-19-24(2,3)21(30)8-10-25(19,4)18-7-11-26(5)20(27(18,23)6)13-22(31)28(26,32)17-9-12-33-15-17/h8-10,12-13,15,18-19,23,32H,7,11,14H2,1-6H3/t18-,19+,23-,25-,26-,27-,28-/m1/s1

InChIKey:
QXKHBVSTPRHRQV-CMBOGFGBSA-N

DeepSMILES:
CC=O)O[C@@H]C[C@@H][C@][C@@H][C@]6C)C=CC=O)[C@][C@@]5CC9))C))O)cccoc5)))))))))))C)C=CC=O)C6C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2C(CCC3C4=CC(=O)C(c5ccoc5)C4CCC32)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CCC2C3CC(O)C2C2CCOC2)C1

Scaffold Graph level:
CC1CCC2C(CCC3C2CCC2C3CC(C)C2C2CCCC2)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: 3.12

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Chemical structure download