Summary

IMPPAT Phytochemical identifier: IMPHY010247

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

Synonymous chemical names:
dehydrologanin

External chemical identifiers:
CID:21550278

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC2OC=C(C3C2C(C)C(=O)C3)C(=O)OC)[C@@H]([C@@H]([C@@H]1O)O)O

InChI:
InChI=1S/C17H24O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,10-14,16-18,20-22H,3-4H2,1-2H3/t6?,7?,10-,11?,12-,13-,14-,16?,17+/m1/s1

InChIKey:
LPOVXLVQNSEZGE-WNVPRDAPSA-N

DeepSMILES:
OC[C@H]O[C@@H]OCOC=CCC6CC)C=O)C5)))))C=O)OC))))))))[C@@H][C@@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C=COC(OC3CCCCO3)C2C1

Scaffold Graph/Node level:
OC1CC2CCOC(OC3CCCCO3)C2C1

Scaffold Graph level:
CC1CC2CCCC(CC3CCCCC3)C2C1

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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: 2.606

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Chemical structure download