Summary

IMPPAT Phytochemical identifier: IMPHY005620

Phytochemical name: Esculin

Synonymous chemical names:
aesculin, esculin

External chemical identifiers:
CID:5281417, ChEMBL:CHEMBL482581, ChEBI:4853, ZINC:ZINC000003860441, FDASRS:1Y1L18LQAF, SureChEMBL:SCHEMBL2893, MolPort-001-683-942

---

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, c=O, cO, cO[C@@H](C)OC, coc

---

Molecular scaffolds

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

Scaffold Graph/Node level:
OC1CCC2CC(OC3CCCCO3)CCC2O1

Scaffold Graph level:
CC1CCC2CC(CC3CCCCC3)CCC2C1

---

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

---

Chemical structure download