Summary

IMPPAT Phytochemical identifier: IMPHY001460

Phytochemical name: 4',5'-Dihydropsoralen

Synonymous chemical names:
4',5'-dihydropsoralen

External chemical identifiers:
CID:151467, ZINC:ZINC000006091631, FDASRS:1I75S82SD2, SureChEMBL:SCHEMBL3277376

---

Chemical structure information

SMILES:
O=c1ccc2c(o1)cc1c(c2)CCO1

InChI:
InChI=1S/C11H8O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-2,5-6H,3-4H2

InChIKey:
VXGRJERITKFWPL-UHFFFAOYSA-N

DeepSMILES:
O=ccccco6)cccc6)CCO5

Functional groups:
c=O, cOC, coc

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2cc3c(cc2o1)OCC3

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, Simple coumarins

NP-Likeness score: 0.641

---

Chemical structure download