Summary

IMPPAT Phytochemical identifier: IMPHY005128

Phytochemical name: Oxypeucedanin hydrate

Synonymous chemical names:
oxypeucedanin hydrate

External chemical identifiers:
CID:17536, ChEMBL:CHEMBL454060, ChEBI:69829, ZINC:ZINC000000477938, MolPort-000-882-110

---

Chemical structure information

SMILES:
O=c1ccc2c(o1)cc1c(c2OC[C@H](C(O)(C)C)O)cco1

InChI:
InChI=1S/C16H16O6/c1-16(2,19)13(17)8-21-15-9-3-4-14(18)22-12(9)7-11-10(15)5-6-20-11/h3-7,13,17,19H,8H2,1-2H3/t13-/m1/s1

InChIKey:
PEWFWDOPJISUOK-CYBMUJFWSA-N

DeepSMILES:
O=ccccco6)cccc6OC[C@H]CO)C)C))O)))))cco5

Functional groups:
CO, c=O, cOC, coc

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2cc3ccoc3cc2o1

Scaffold Graph/Node level:
OC1CCC2CC3CCOC3CC2O1

Scaffold Graph level:
CC1CCC2CC3CCCC3CC2C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Furanocoumarins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Furocoumarins

NP-Likeness score: 1.558

---

Chemical structure download