Summary

IMPPAT Phytochemical identifier: IMPHY004540

Phytochemical name: (1S,4aR,7S)-4a-hydroxy-7-methyl-1-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde

Synonymous chemical names:
5-deoxystansioside

External chemical identifiers:
CID:50990244

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Chemical structure information

SMILES:
O=CC1=COC(C2[C@]1(O)CC[C@@H]2C)OC1OC(C)C(C(C1O)O)O

InChI:
InChI=1S/C16H24O8/c1-7-3-4-16(21)9(5-17)6-22-14(10(7)16)24-15-13(20)12(19)11(18)8(2)23-15/h5-8,10-15,18-21H,3-4H2,1-2H3/t7-,8?,10?,11?,12?,13?,14?,15?,16-/m0/s1

InChIKey:
QEPMZEDPTMKURV-SCROJHFDSA-N

DeepSMILES:
O=CC=COCC[C@]6O)CC[C@@H]5C))))))OCOCC)CCC6O))O))O

Functional groups:
CO, COC(C)OC1CCC(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: 3.128

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Chemical structure download