Summary

IMPPAT Phytochemical identifier: IMPHY003372

Phytochemical name: [(1S,4aS,5R,7aR)-5-hydroxy-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate

Synonymous chemical names:
agnuside

External chemical identifiers:
CID:17750979

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Chemical structure information

SMILES:
OC[C@H]1OC(O[C@@H]2OC=C[C@H]3[C@@H]2C(=C[C@@H]3O)COC(=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2/t13-,14+,15-,16+,17-,18+,19-,21+,22?/m1/s1

InChIKey:
GLACGTLACKLUJX-PPYGTHKISA-N

DeepSMILES:
OC[C@H]OCO[C@@H]OC=C[C@H][C@@H]6C=C[C@@H]5O)))COC=O)cccccc6))O))))))))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OCC1=CCC2C=COC(OC3CCCCO3)C12)c1ccccc1

Scaffold Graph/Node level:
OC(OCC1CCC2CCOC(OC3CCCCO3)C21)C1CCCCC1

Scaffold Graph level:
CC(CCC1CCC2CCCC(CC3CCCCC3)C21)C1CCCCC1

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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: 2.234

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Chemical structure download