Summary

IMPPAT Phytochemical identifier: IMPHY017658

Phytochemical name: 9-Hydroxy-4-(3,7-dimethyl-2,6-octadienyloxy)-psoralen

Synonymous chemical names:
5-geranyloxy-8-methoxy-psoralen

External chemical identifiers:
CID:6440422, ChEMBL:CHEMBL1934195, ChEBI:174907

---

Chemical structure information

SMILES:
COc1c2occc2c(c2c1oc(=O)cc2)OC/C=C(/CCC=C(C)C)C

InChI:
InChI=1S/C22H24O5/c1-14(2)6-5-7-15(3)10-12-25-19-16-8-9-18(23)27-21(16)22(24-4)20-17(19)11-13-26-20/h6,8-11,13H,5,7,12H2,1-4H3/b15-10+

InChIKey:
OQHQALGVQDTJDN-XNTDXEJSSA-N

DeepSMILES:
COccoccc5ccc9oc=O)cc6))))))OC/C=C/CCC=CC)C)))))C

Functional groups:
C/C=C(/C)C, CC=C(C)C, 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, Simple coumarins

NP-Likeness score: 1.882

---

Chemical structure download