Summary

IMPPAT Phytochemical identifier: IMPHY000133

Phytochemical name: Valerosidate

Synonymous chemical names:
valerosidate, valerosidatum

External chemical identifiers:
CID:10457051, ChEBI:80904, ZINC:ZINC000038143702

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OCC2=CO[C@H]([C@H]3[C@@H]2C[C@@H]([C@@]3(C)O)O)OC(=O)CC(C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C21H34O11/c1-9(2)4-14(24)32-19-15-11(5-13(23)21(15,3)28)10(7-29-19)8-30-20-18(27)17(26)16(25)12(6-22)31-20/h7,9,11-13,15-20,22-23,25-28H,4-6,8H2,1-3H3/t11-,12-,13+,15-,16-,17+,18-,19+,20-,21-/m1/s1

InChIKey:
LANCLZFYVLANQS-RHMPUOGUSA-N

DeepSMILES:
OC[C@H]O[C@@H]OCC=CO[C@H][C@H][C@@H]6C[C@@H][C@@]5C)O))O)))))OC=O)CCC)C)))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C(COC2CCCCO2)C2CCCC2CO1

Scaffold Graph/Node level:
C1CCC(OCC2COCC3CCCC32)OC1

Scaffold Graph level:
C1CCC(CCC2CCCC3CCCC32)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: 2.675

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Chemical structure download