Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID008523

Phytochemical name: Barbatoside b

Synonymous chemical names:
Barbatoside B, barbatoside b

External chemical identifiers:
CID:CID_637483

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@](CC(=O)O)(CC(=O)OC/C=C/c2cc(O)c(c(c2)OC)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)[C@@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1ccc(cc1)OC

InChI:
InChI=1S/C38H48O20/c1-38(15-26(42)43,58-37-35(32(49)30(47)25(18-40)55-37)56-27(44)11-8-19-6-9-21(51-2)10-7-19)16-28(45)53-12-4-5-20-13-22(41)34(23(14-20)52-3)57-36-33(50)31(48)29(46)24(17-39)54-36/h4-11,13-14,24-25,29-33,35-37,39-41,46-50H,12,15-18H2,1-3H3,(H,42,43)/b5-4+,11-8+/t24-,25-,29-,30-,31+,32+,33-,35-,36+,37+,38-/m1/s1

InChIKey:
PQBVRHUINJXVQC-GPKNUKNTSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@]CC=O)O)))CC=O)OC/C=C/cccO)ccc6)OC)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))))))C)))[C@@H][C@H][C@@H]6O))O))OC=O)/C=C/cccccc6))OC

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OC1CCCOC1OCCC(=O)OCC=Cc1ccc(OC2CCCCO2)cc1

Scaffold Graph/Node level:
OC(CCOC1OCCCC1OC(O)CCC1CCCCC1)OCCCC1CCC(OC2CCCCO2)CC1

Scaffold Graph level:
CC(CCCCC1CCC(CC2CCCCC2)CC1)CCCC1CCCCC1CC(C)CCC1CCCCC1

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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: 1.263

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Chemical structure download