Summary

IMPPAT Phytochemical identifier: IMPHY012939

Phytochemical name: Inerminoside C

Synonymous chemical names:
inerminoside c(2'-o-[5"-o-(8-hydroxy-2,6-dimethyl-2(e)-octenoyl)β-d-apiofuranosyl]-gardoside)

External chemical identifiers:
CID:6443521

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Chemical structure information

SMILES:
OCCC(CC/C=C(/C(=O)OCC1(O)COC(C1O)OC1C(OC(C(C1O)O)CO)OC1OC=C(C2C1C(=C)C(C2)O)C(=O)O)C)C

InChI:
InChI=1S/C31H46O16/c1-14(7-8-32)5-4-6-15(2)27(40)43-12-31(41)13-44-30(25(31)37)46-24-23(36)22(35)20(10-33)45-29(24)47-28-21-16(3)19(34)9-17(21)18(11-42-28)26(38)39/h6,11,14,17,19-25,28-30,32-37,41H,3-5,7-10,12-13H2,1-2H3,(H,38,39)/b15-6+

InChIKey:
DXKBUDRBDSPMIW-GIDUJCDVSA-N

DeepSMILES:
OCCCCC/C=C/C=O)OCCO)COCC5O))OCCOCCC6O))O))CO))))OCOC=CCC6C=C)CC5)O)))))C=O)O)))))))))))))))))C)))))C

Functional groups:
C/C=C(C)C(=O)OC, C=C(C)C, CO, COC(C)OC, COC(C)OC1CCC(C(=O)O)=CO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2C=COC(OC3OCCCC3OC3CCCO3)C12

Scaffold Graph/Node level:
CC1CCC2CCOC(OC3OCCCC3OC3CCCO3)C12

Scaffold Graph level:
CC1CCC2CCCC(CC3CCCCC3CC3CCCC3)C12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acyl glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Iridoids monoterpenoids

NP-Likeness score: 2.959

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Chemical structure download