Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001320

Phytochemical name: Esculin

Synonymous chemical names:
esculin, aesculin

External chemical identifiers:
CID:CID_5281417, ChEMBL:CHEMBL482581, ChEBI:CHEBI:4853, ZINC:ZINC000003860441, FDASRS:1Y1L18LQAF, SureChEMBL:SCHEMBL2893, MolPort-001-683-942

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cc3ccc(=O)oc3cc2O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1

InChIKey:
XHCADAYNFIFUHF-TVKJYDDYSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc=O)oc6cc%10O))))))))))))[C@@H][C@H][C@@H]6O))O))O

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

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS125107, MSBNK-RIKEN_ReSpect-PS125111, MSBNK-RIKEN_ReSpect-PS125110, MSBNK-RIKEN_ReSpect-PS125112, MSBNK-RIKEN_ReSpect-PS125109, MSBNK-RIKEN_ReSpect-PS125108, MSBNK-RIKEN_ReSpect-PS125106, MSBNK-RIKEN_ReSpect-PM000313, MSBNK-RIKEN_ReSpect-PS125104, MSBNK-RIKEN_ReSpect-PS125103, MSBNK-RIKEN_ReSpect-PS125102, MSBNK-RIKEN_ReSpect-PS125101, MSBNK-RIKEN-PR100940, MSBNK-RIKEN-PR100475, MSBNK-RIKEN_ReSpect-PS125105

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2cc(OC3CCCCO3)ccc2o1

Scaffold Graph/Node level:
OC1CCC2CC(OC3CCCCO3)CCC2O1

Scaffold Graph level:
CC1CCC2CC(CC3CCCCC3)CCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Coumarin glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 2.146

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Chemical structure download