Summary

IMPPAT Phytochemical identifier: IMPHY005271

Phytochemical name: Loroglossin

Synonymous chemical names:
loroglossin

External chemical identifiers:
CID:185907, ZINC:ZINC000095788020

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2ccc(cc2)COC(=O)[C@H]([C@@](C(=O)OCc2ccc(cc2)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CC(C)C)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C34H46O18/c1-16(2)11-34(46,33(45)48-15-18-5-9-20(10-6-18)50-32-28(42)26(40)24(38)22(13-36)52-32)29(43)30(44)47-14-17-3-7-19(8-4-17)49-31-27(41)25(39)23(37)21(12-35)51-31/h3-10,16,21-29,31-32,35-43,46H,11-15H2,1-2H3/t21-,22-,23-,24-,25+,26+,27-,28-,29-,31-,32-,34-/m1/s1

InChIKey:
QABASLXUKXNHMC-PIFIRMJRSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc6))COC=O)[C@H][C@@]C=O)OCcccccc6))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))))CCC)C)))O))O))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

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

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

Scaffold Graph level:
CC(CCC(C)CCC1CCC(CC2CCCCC2)CC1)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-Likeness score: 1.043

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Chemical structure download