Summary

IMPPAT Phytochemical identifier: IMPHY003670

Phytochemical name: Cyclopenta(c)pyran-4-carboxaldehyde, 1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-4a-hydroxy-7-methyl-, (1S,4aR,7S,7aR)-

Synonymous chemical names:
stansioside

External chemical identifiers:
CID:157557, ZINC:ZINC000006037772

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Chemical structure information

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

InChI:
InChI=1S/C16H24O9/c1-7-2-3-16(22)8(4-17)6-23-14(10(7)16)25-15-13(21)12(20)11(19)9(5-18)24-15/h4,6-7,9-15,18-22H,2-3,5H2,1H3/t7-,9+,10-,11+,12-,13+,14-,15-,16-/m0/s1

InChIKey:
QCCRICPXIMDIGF-UHONDKDASA-N

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

Functional groups:
CO, CO[C@H](C)O[C@H]1CCC(C=O)=CO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCCC2C(OC2CCCCO2)O1

Scaffold Graph/Node level:
C1CCC(OC2OCCC3CCCC32)OC1

Scaffold Graph level:
C1CCC(CC2CCCC3CCCC32)CC1

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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: 3.113

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Chemical structure download