Summary

IMPPAT Phytochemical identifier: IMPHY001071

Phytochemical name: [(2R,3S,4R,5R,6S)-6-[[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 3,4-dihydroxybenzoate

Synonymous chemical names:
1-o-p-hydroxybenzoyl-beta-d-apiofuranosyl-1--6-beta-d-glucopyranoside

External chemical identifiers:
CID:44558991, ChEMBL:CHEMBL453796, ZINC:ZINC000040835471

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Chemical structure information

SMILES:
OC[C@]1(O)CO[C@@H]([C@H]1O)OC[C@@H]1O[C@H](OC(=O)c2ccc(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C18H24O13/c19-5-18(27)6-29-17(14(18)25)28-4-10-11(22)12(23)13(24)16(30-10)31-15(26)7-1-2-8(20)9(21)3-7/h1-3,10-14,16-17,19-25,27H,4-6H2/t10-,11-,12+,13-,14+,16+,17-,18-/m0/s1

InChIKey:
JQKKLIRCVDZHKC-NMPWBNDMSA-N

DeepSMILES:
OC[C@]O)CO[C@@H][C@H]5O))OC[C@@H]O[C@H]OC=O)cccccc6)O))O)))))))[C@H][C@@H][C@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CCCC(COC2CCCO2)O1)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CCCC(COC2CCCO2)O1)C1CCCCC1

Scaffold Graph level:
CC(CC1CCCC(CCC2CCCC2)C1)C1CCCCC1

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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: 2.305

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Chemical structure download