Summary

IMPPAT Phytochemical identifier: IMPHY009108

Phytochemical name: Virgaureoside A

Synonymous chemical names:
virgaureoside a

External chemical identifiers:
CID:180953, ZINC:ZINC000140830787

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2ccccc2COC(=O)c2ccccc2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C26H32O14/c27-9-16-18(29)20(31)22(33)25(39-16)37-14-7-3-1-5-12(14)11-36-24(35)13-6-2-4-8-15(13)38-26-23(34)21(32)19(30)17(10-28)40-26/h1-8,16-23,25-34H,9-11H2/t16-,17-,18-,19-,20+,21+,22-,23-,25-,26-/m1/s1

InChIKey:
JGBPNQSHUMFCHA-RHYMDBNLSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc6COC=O)cccccc6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OCc1ccccc1OC1CCCCO1)c1ccccc1OC1CCCCO1

Scaffold Graph/Node level:
OC(OCC1CCCCC1OC1CCCCO1)C1CCCCC1OC1CCCCO1

Scaffold Graph level:
CC(CCC1CCCCC1CC1CCCCC1)C1CCCCC1CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Simple phenolic acids

NP-Likeness score: 0.626

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Chemical structure download