Summary

IMPPAT Phytochemical identifier: IMPHY004622

Phytochemical name: Azafrin

Synonymous chemical names:
azafrin

External chemical identifiers:
CID:5281225, ChEBI:2944, ZINC:ZINC000004097699, FDASRS:KTC84VDE1O, SureChEMBL:SCHEMBL114812

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Chemical structure information

SMILES:
C/C(=CC=CC=C(C=CC(=O)O)/C)/C=C/C=C(/C=C/[C@@]1(O)C(C)(C)CCC[C@@]1(C)O)C

InChI:
InChI=1S/C27H38O4/c1-21(11-7-8-12-22(2)15-16-24(28)29)13-9-14-23(3)17-20-27(31)25(4,5)18-10-19-26(27,6)30/h7-9,11-17,20,30-31H,10,18-19H2,1-6H3,(H,28,29)/b8-7+,13-9+,16-15+,20-17+,21-11+,22-12+,23-14+/t26-,27-/m1/s1

InChIKey:
NYWCITDWPAZNBU-DYISAODMSA-N

DeepSMILES:
C/C=CC=CC=CC=CC=O)O))))/C))))))/C=C/C=C/C=C/[C@@]O)CC)C)CCC[C@@]6C)O)))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCCCC1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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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: Apocarotenoids

NP Classifier Class: Apocarotenoids (β-)

NP-Likeness score: 2

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Chemical structure download