Summary

IMPPAT Phytochemical identifier: IMPHY014767

Phytochemical name: 6alpha-Acetoxy-16-oxoazadirone

Synonymous chemical names:
6α-acetoxy-16-oxo azadirone, 6α-acetoxy-16-oxoazadirone

External chemical identifiers:
CID:14378498, ZINC:ZINC000255270247

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Chemical structure information

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

InChI:
InChI=1S/C30H36O7/c1-16(31)36-24-25-27(3,4)22(34)9-12-29(25,6)20-8-11-28(5)21(30(20,7)26(24)37-17(2)32)14-19(33)23(28)18-10-13-35-15-18/h9-10,12-15,20,23-26H,8,11H2,1-7H3/t20-,23-,24-,25+,26-,28-,29-,30-/m1/s1

InChIKey:
TXWSMSPRFREESP-YVGMQRIPSA-N

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

Functional groups:
CC(=O)C=CC, CC(=O)OC, CC1=CC(=O)CC1, 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: 3.16

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Chemical structure download