Summary

IMPPAT Phytochemical identifier: IMPHY013339

Phytochemical name: ocimumoside A

Synonymous chemical names:
ocimumosides a

External chemical identifiers:
CID:23643935, ChEMBL:CHEMBL400056, ZINC:ZINC000095613443

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Chemical structure information

SMILES:
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@H]1O[C@H](CN)[C@H]([C@@H]([C@H]1O)O)O)COC(=O)CCCCCCCCCCCCCCC

InChI:
InChI=1S/C47H91NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(50)56-40(39-55-47-46(53)45(52)44(51)41(37-48)57-47)38-54-42(49)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h40-41,44-47,51-53H,3-39,48H2,1-2H3/t40-,41-,44-,45+,46-,47+/m1/s1

InChIKey:
BZZSCXPOEAFLES-NUTCYAROSA-N

DeepSMILES:
CCCCCCCCCCCCCCCCCCCCCC=O)O[C@@H]CO[C@H]O[C@H]CN))[C@H][C@@H][C@H]6O))O))O)))))))COC=O)CCCCCCCCCCCCCCC

Functional groups:
CC(=O)OC, CN, CO, COC(C)=O, CO[C@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCOCC1

Scaffold Graph/Node level:
C1CCOCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Glycerolipids

ClassyFire Subclass: Glycosylglycerols

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Glycerolipids

NP Classifier Class: Glycosyldiacylglycerols

NP-Likeness score: 0.708

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Chemical structure download