Summary

IMPPAT Phytochemical identifier: IMPHY012452

Phytochemical name: 1-[3-[3,4-dihydroxy-4-[(4-hydroxybenzoyl)oxymethyl]oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid

Synonymous chemical names:
inerminoside d(2'-o-[5"-o-(p-hydroxybenzoyl)β-d-apiofuranosyl]-mussaenosidic acid)

External chemical identifiers:
CID:190952

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Chemical structure information

SMILES:
OCC1OC(OC2OC=C(C3C2C(C)(O)CC3)C(=O)O)C(C(C1O)O)OC1OCC(C1O)(O)COC(=O)c1ccc(cc1)O

InChI:
InChI=1S/C28H36O16/c1-27(37)7-6-14-15(22(34)35)9-39-24(17(14)27)44-25-20(19(32)18(31)16(8-29)42-25)43-26-21(33)28(38,11-41-26)10-40-23(36)12-2-4-13(30)5-3-12/h2-5,9,14,16-21,24-26,29-33,37-38H,6-8,10-11H2,1H3,(H,34,35)

InChIKey:
CFEHXHKHKXLAMI-UHFFFAOYSA-N

DeepSMILES:
OCCOCOCOC=CCC6CC)O)CC5)))))C=O)O)))))))CCC6O))O))OCOCCC5O))O)COC=O)cccccc6))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OCC1COC(OC2CCCOC2OC2OC=CC3CCCC32)C1)c1ccccc1

Scaffold Graph/Node level:
OC(OCC1COC(OC2CCCOC2OC2OCCC3CCCC32)C1)C1CCCCC1

Scaffold Graph level:
CC(CCC1CCC(CC2CCCCC2CC2CCCC3CCCC32)C1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Iridoids monoterpenoids

NP-Likeness score: 2.372

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Chemical structure download