Summary

IMPPAT Phytochemical identifier: IMPHY001415

Phytochemical name: Azadirol

Synonymous chemical names:
azadirol

External chemical identifiers:
CID:44567142, ChEMBL:CHEMBL504422, ZINC:ZINC000042804384

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Chemical structure information

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

InChI:
InChI=1S/C32H48O7/c1-18(34)39-26-16-24-28(2,3)25(36)12-14-31(24,7)23-11-13-30(6)20(9-10-22(30)32(23,26)8)19(17-33)15-21(35)27(37)29(4,5)38/h10,12,14,19-21,23-24,26,33,35,38H,9,11,13,15-17H2,1-8H3/t19-,20+,21+,23-,24+,26-,30+,31-,32+/m1/s1

InChIKey:
REBXJVOENPJSGD-NVLRHTLVSA-N

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

Functional groups:
CC(=O)C=CC, CC(=O)OC, CC(C)=O, 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: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Apotirucallane triterpenoids, Limonoids

NP-Likeness score: 3.172

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Chemical structure download