Summary

IMPPAT Phytochemical identifier: IMPHY009615

Phytochemical name: beta-D-Glucopyranoside, (3R,5S,5aS,6R,7S,8R,8aS)-hexahydro-8,8a-dihydroxy-7-((4-hydroxy-3-methoxybenzoyl)oxy)-3,6-methano-1H-cyclopenta(e)(1,3)dioxepin-5-yl

Synonymous chemical names:
pikuroside

External chemical identifiers:
CID:132472101

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Chemical structure information

SMILES:
OC[C@@H]1O[C@H](O[C@@H]2O[C@H]3OC[C@]4([C@@H]2[C@@H](C3)[C@@H]([C@H]4O)OC(=O)c2ccc(c(c2)OC)O)O)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C23H30O14/c1-32-11-4-8(2-3-10(11)25)20(30)36-18-9-5-13-33-7-23(31,19(18)29)14(9)21(35-13)37-22-17(28)16(27)15(26)12(6-24)34-22/h2-4,9,12-19,21-22,24-29,31H,5-7H2,1H3/t9-,12+,13-,14-,15+,16-,17+,18+,19-,21+,22-,23-/m1/s1

InChIKey:
DTNNYXMHYVWWHO-RYLNZNLUSA-N

DeepSMILES:
OC[C@@H]O[C@H]O[C@@H]O[C@H]OC[C@][C@@H]7[C@@H]C7)[C@@H][C@H]5O))OC=O)cccccc6)OC)))O))))))))))O))))))))[C@H][C@@H][C@H]6O))O))O

Functional groups:
CO, CO[C@@H](C)O[C@H](C)O[C@H](C)OC, cC(=O)OC, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CC2COC3CC1C2C(OC1CCCCO1)O3)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CC2COC3CC1C2C(OC1CCCCO1)O3)C1CCCCC1

Scaffold Graph level:
CC(CC1CC2CCC3CC(CC4CCCCC4)C2C1C3)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Tannins

ClassyFire Subclass: Hydrolyzable tannins

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Iridoids monoterpenoids

NP-Likeness score: 2.24

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Chemical structure download