Summary

IMPPAT Phytochemical identifier: IMPHY002358

Phytochemical name: Chrysophanol-1-beta-gentiobioside

Synonymous chemical names:
chrysophanol-1-beta-gentiobioside

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(C)cc4c3C(=O)c3c(C4=O)cccc3O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C27H30O14/c1-9-5-11-17(21(33)16-10(18(11)30)3-2-4-12(16)29)13(6-9)39-27-25(37)23(35)20(32)15(41-27)8-38-26-24(36)22(34)19(31)14(7-28)40-26/h2-6,14-15,19-20,22-29,31-32,34-37H,7-8H2,1H3/t14-,15-,19-,20-,22+,23+,24-,25-,26-,27-/m1/s1

InChIKey:
FKODDFZWQVWOAW-ONMHTNRHSA-N

DeepSMILES:
OC[C@H]O[C@@H]OC[C@H]O[C@@H]OcccC)ccc6C=O)ccC6=O))cccc6O)))))))))))))))[C@@H][C@H][C@@H]6O))O))O)))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccccc2C(=O)c2c(OC3CCCC(COC4CCCCO4)O3)cccc21

Scaffold Graph/Node level:
OC1C2CCCCC2C(O)C2C(OC3CCCC(COC4CCCCO4)O3)CCCC12

Scaffold Graph level:
CC1C2CCCCC2C(C)C2C(CC3CCCC(CCC4CCCCC4)C3)CCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Anthracenes

ClassyFire Subclass: Anthraquinones

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Polycyclic aromatic polyketides

NP Classifier Class: Anthraquinones and anthrones

NP-Likeness score: 1.617

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Chemical structure download