Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID017916

Phytochemical name: (3r)-5-Methyl-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[[4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]hexanoic acid

Synonymous chemical names:
(3r)-5-Methyl-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[[4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]hexanoic acid

External chemical identifiers:
CID:CID_10555851, ChEMBL:CHEMBL4869805, ZINC:ZINC000067911640

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2ccc(cc2)COC(=O)[C@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CC(=O)O)CC(C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C27H40O16/c1-12(2)7-27(8-17(30)31,43-25-23(37)21(35)19(33)16(10-29)42-25)26(38)39-11-13-3-5-14(6-4-13)40-24-22(36)20(34)18(32)15(9-28)41-24/h3-6,12,15-16,18-25,28-29,32-37H,7-11H2,1-2H3,(H,30,31)/t15-,16-,18-,19-,20+,21+,22-,23-,24-,25+,27-/m1/s1

InChIKey:
ZGNUJHGCJSHIQU-JOOANJHQSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc6))COC=O)[C@]O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))CC=O)O)))CCC)C))))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(COC1CCCCO1)OCc1ccc(OC2CCCCO2)cc1

Scaffold Graph/Node level:
OC(COC1CCCCO1)OCC1CCC(OC2CCCCO2)CC1

Scaffold Graph level:
CC(CCC1CCCCC1)CCC1CCC(CC2CCCCC2)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 Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Secoiridoid monoterpenoids

NP-Likeness score: 1.019

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Chemical structure download