Summary

IMPPAT Phytochemical identifier: IMPHY007835

Phytochemical name: Picein

Synonymous chemical names:
picein, salinigrin

External chemical identifiers:
CID:92123, ChEMBL:CHEMBL1512620, ChEBI:8199, ZINC:ZINC000004098840, FDASRS:2H3ACT49CQ, SureChEMBL:SCHEMBL467772, MolPort-006-111-638

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2ccc(cc2)C(=O)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C14H18O7/c1-7(16)8-2-4-9(5-3-8)20-14-13(19)12(18)11(17)10(6-15)21-14/h2-5,10-15,17-19H,6H2,1H3/t10-,11-,12+,13-,14-/m1/s1

InChIKey:
GOZCEKPKECLKNO-RKQHYHRCSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc6))C=O)C)))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(OC2CCCCO2)cc1

Scaffold Graph/Node level:
C1CCC(OC2CCCCO2)CC1

Scaffold Graph level:
C1CCC(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: 1.445

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Chemical structure download