Summary

IMPPAT Phytochemical identifier: IMPHY004056

Phytochemical name: Parasorboside

Synonymous chemical names:
parasorboside

External chemical identifiers:
CID:3050414, ZINC:ZINC000033854759

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2C[C@H](C)OC(=O)C2)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C12H20O8/c1-5-2-6(3-8(14)18-5)19-12-11(17)10(16)9(15)7(4-13)20-12/h5-7,9-13,15-17H,2-4H2,1H3/t5-,6-,7+,9+,10-,11+,12+/m0/s1

InChIKey:
MGRDPWLWGQMMGX-KQSBPNOMSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H]C[C@H]C)OC=O)C6)))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(OC2CCCCO2)CCO1

Scaffold Graph/Node level:
OC1CC(OC2CCCCO2)CCO1

Scaffold Graph level:
CC1CCCC(CC2CCCCC2)C1

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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: 2.554

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Chemical structure download