Summary

IMPPAT Phytochemical identifier: IMPHY001139

Phytochemical name: Azadirolic acid

Synonymous chemical names:
azadirolic acid

External chemical identifiers:
CID:102316534

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Chemical structure information

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

InChI:
InChI=1S/C30H42O6/c1-17(9-8-10-23(33)34)19-11-12-20-28(19,5)15-13-21-29(6)16-14-22(32)27(3,4)25(29)24(36-18(2)31)26(35)30(20,21)7/h9,12,14,16,19,21,24-26,35H,8,10-11,13,15H2,1-7H3,(H,33,34)/b17-9-/t19-,21+,24-,25-,26+,28-,29+,30-/m0/s1

InChIKey:
BRINQTOFCWWSPH-HLBKTFAQSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2C(CCC3C4=CCCC4CCC32)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C4CCCC4CCC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C4CCCC4CCC23)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: 3.155

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Chemical structure download