Summary

IMPPAT Phytochemical identifier: IMPHY014519

Phytochemical name: dimethyl (1S,4aS,7S,7aS)-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4,7-dicarboxylate

Synonymous chemical names:
griselinoside

External chemical identifiers:
CID:91895355, ZINC:ZINC000096023710, MolPort-035-706-008

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@H](CC3=O)C(=O)OC)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C18H24O12/c1-26-15(24)6-3-8(20)10-7(16(25)27-2)5-28-17(11(6)10)30-18-14(23)13(22)12(21)9(4-19)29-18/h5-6,9-14,17-19,21-23H,3-4H2,1-2H3/t6-,9+,10-,11+,12+,13-,14+,17-,18-/m0/s1

InChIKey:
USONHTFDCJKLKO-RWLPEWQHSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@H]CC5=O)))C=O)OC))))))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CC(C)=O, CO, COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C(OC3CCCCO3)OC=CC12

Scaffold Graph/Node level:
OC1CCC2C(OC3CCCCO3)OCCC12

Scaffold Graph level:
CC1CCC2C(CC3CCCCC3)CCCC12

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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: 2.061

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Chemical structure download