Summary

IMPPAT Phytochemical identifier: IMPHY000555

Phytochemical name: Kelampayoside B

Synonymous chemical names:
kelampayoside b

External chemical identifiers:
CID:10841818, ZINC:ZINC000195949118

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Chemical structure information

SMILES:
COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@]([C@H]3O)(O)COC(=O)/C=C/c3ccc(c(c3)O)O)[C@H]([C@@H]([C@H]2O)O)O)cc(c1OC)OC

InChI:
InChI=1S/C29H36O16/c1-38-18-9-15(10-19(39-2)25(18)40-3)44-27-24(35)23(34)22(33)20(45-27)11-41-28-26(36)29(37,13-43-28)12-42-21(32)7-5-14-4-6-16(30)17(31)8-14/h4-10,20,22-24,26-28,30-31,33-37H,11-13H2,1-3H3/b7-5+/t20-,22-,23+,24-,26+,27-,28-,29-/m1/s1

InChIKey:
CKCXDLPHBUFZPH-YVQWANQJSA-N

DeepSMILES:
COcccO[C@@H]O[C@H]CO[C@@H]OC[C@][C@H]5O))O)COC=O)/C=C/cccccc6)O))O))))))))))))))))[C@H][C@@H][C@H]6O))O))O))))))ccc6OC)))OC

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OCC1COC(OCC2CCCC(Oc3ccccc3)O2)C1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OCC1COC(OCC2CCCC(OC3CCCCC3)O2)C1

Scaffold Graph level:
CC(CCC1CCCCC1)CCC1CCC(CCC2CCCC(CC3CCCCC3)C2)C1

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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: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 1.819

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Chemical structure download