Summary

IMPPAT Phytochemical identifier: IMPHY005145

Phytochemical name: Paniculatin

Synonymous chemical names:
genistein-6,8-di-c-glucoside, murrangatin(paniculatin), paniculatin

External chemical identifiers:
CID:169419, ChEBI:7910, ZINC:ZINC000004098741

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Chemical structure information

SMILES:
OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)c([C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c2c(c1O)c(=O)c(co2)c1ccc(cc1)O

InChI:
InChI=1S/C27H30O15/c28-5-11-17(32)21(36)23(38)26(41-11)14-19(34)13-16(31)10(8-1-3-9(30)4-2-8)7-40-25(13)15(20(14)35)27-24(39)22(37)18(33)12(6-29)42-27/h1-4,7,11-12,17-18,21-24,26-30,32-39H,5-6H2/t11-,12-,17-,18-,21+,22+,23-,24-,26+,27+/m1/s1

InChIKey:
ISNRVVKKHPECQN-BOLWDHOCSA-N

DeepSMILES:
OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))ccO)c[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))ccc6O))c=O)cco6))cccccc6))O

Functional groups:
CO, COC, c=O, cO, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccccc2)coc2c(C3CCCCO3)cc(C3CCCCO3)cc12

Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2C(C3CCCCO3)CC(C3CCCCO3)CC12

Scaffold Graph level:
CC1C(C2CCCCC2)CCC2C(C3CCCCC3)CC(C3CCCCC3)CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Isoflavonoid c-glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 1.517

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Chemical structure download