Summary

IMPPAT Phytochemical identifier: IMPHY000176

Phytochemical name: Kelampayoside A

Synonymous chemical names:
kelampayoside a

External chemical identifiers:
CID:10552637, ChEMBL:CHEMBL1923077, ChEBI:68963, ZINC:ZINC000038322012, MolPort-035-706-125

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Chemical structure information

SMILES:
COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@]([C@H]3O)(O)CO)[C@H]([C@@H]([C@H]2O)O)O)cc(c1OC)OC

InChI:
InChI=1S/C20H30O13/c1-27-10-4-9(5-11(28-2)16(10)29-3)32-18-15(24)14(23)13(22)12(33-18)6-30-19-17(25)20(26,7-21)8-31-19/h4-5,12-15,17-19,21-26H,6-8H2,1-3H3/t12-,13-,14+,15-,17+,18-,19-,20-/m1/s1

InChIKey:
CKGKQISENBKOCA-FHXQZXMCSA-N

DeepSMILES:
COcccO[C@@H]O[C@H]CO[C@@H]OC[C@][C@H]5O))O)CO))))))))[C@H][C@@H][C@H]6O))O))O))))))ccc6OC)))OC

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(OC2CCCC(COC3CCCO3)O2)cc1

Scaffold Graph/Node level:
C1CCC(OC2CCCC(COC3CCCO3)O2)CC1

Scaffold Graph level:
C1CCC(CC2CCCC(CCC3CCCC3)C2)CC1

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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-Likeness score: 2.063

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Chemical structure download