Summary

IMPPAT Phytochemical identifier: IMPHY013340

Phytochemical name: ocimumoside B

Synonymous chemical names:
ocimumosides b

External chemical identifiers:
CID:23643936, ChEMBL:CHEMBL253127, ZINC:ZINC000169363787

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Chemical structure information

SMILES:
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C47H88O15/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-38(49)57-32-35(60-39(50)30-28-26-24-22-19-14-12-10-8-6-4-2)33-58-46-45(56)43(54)41(52)37(62-46)34-59-47-44(55)42(53)40(51)36(31-48)61-47/h35-37,40-48,51-56H,3-34H2,1-2H3/t35-,36-,37-,40+,41+,42+,43+,44-,45-,46-,47+/m1/s1

InChIKey:
LGYCXVJXWRPVSQ-PLEJJZNTSA-N

DeepSMILES:
CCCCCCCCCCCCCCCCCC=O)OC[C@@H]OC=O)CCCCCCCCCCCCC)))))))))))))))CO[C@@H]O[C@H]CO[C@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O)))))))[C@@H][C@@H][C@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(COC2CCCCO2)OC1

Scaffold Graph/Node level:
C1CCC(COC2CCCCO2)OC1

Scaffold Graph level:
C1CCC(CCC2CCCCC2)CC1

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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: 0.852

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Chemical structure download