Summary

IMPPAT Phytochemical identifier: IMPHY000276

Phytochemical name: Diepomuricanin

Synonymous chemical names:
diepomuricanin

External chemical identifiers:
CID:11103574, ZINC:ZINC000085701982

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Chemical structure information

SMILES:
CCCCCCCCCCCC[C@H]1O[C@H]1CC[C@H]1O[C@H]1CCCCCCCCCCCCC1=C[C@@H](OC1=O)C

InChI:
InChI=1S/C35H62O4/c1-3-4-5-6-7-8-12-15-18-21-24-31-33(38-31)26-27-34-32(39-34)25-22-19-16-13-10-9-11-14-17-20-23-30-28-29(2)37-35(30)36/h28-29,31-34H,3-27H2,1-2H3/t29-,31+,32-,33-,34+/m0/s1

InChIKey:
MYTQYFDNFPLMAI-UTJJKTFZSA-N

DeepSMILES:
CCCCCCCCCCCC[C@H]O[C@H]3CC[C@H]O[C@H]3CCCCCCCCCCCCC=C[C@@H]OC5=O)))C

Functional groups:
CC1=CCOC1=O, C[C@@H]1O[C@@H]1C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC=C1CCCCCCCCCCCCC1OC1CCC1CO1

Scaffold Graph/Node level:
OC1OCCC1CCCCCCCCCCCCC1OC1CCC1CO1

Scaffold Graph level:
CC1CCCC1CCCCCCCCCCCCC1CC1CCC1CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty alcohols

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Linear polyketides

NP Classifier Class: Acetogenins

NP-Likeness score: 1.302

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Chemical structure download