Summary

IMPPAT Phytochemical identifier: IMPHY012403

Phytochemical name: Ponfolin

Synonymous chemical names:
ponfolin

External chemical identifiers:
CID:174673, ChEMBL:CHEMBL154850

---

Chemical structure information

SMILES:
C=CC(Oc1c2C=CC(Oc2c(c2c1ccc(=O)o2)C(C=C)(C)C)(C)C)(C)C

InChI:
InChI=1S/C24H28O4/c1-9-22(3,4)18-20-15(11-12-17(25)26-20)19(27-23(5,6)10-2)16-13-14-24(7,8)28-21(16)18/h9-14H,1-2H2,3-8H3

InChIKey:
JUUQZEDESBYHJJ-UHFFFAOYSA-N

DeepSMILES:
C=CCOccC=CCOc6ccc%10ccc=O)o6))))))CC=C))C)C)))))C)C)))))))C)C

Functional groups:
C=CC, c=O, cC=CC, cOC, coc

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2cc3c(cc2o1)OCC=C3

Scaffold Graph/Node level:
OC1CCC2CC3CCCOC3CC2O1

Scaffold Graph level:
CC1CCC2CC3CCCCC3CC2C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Pyranocoumarins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Pyranocoumarins, Simple coumarins

NP-Likeness score: 2.46

---

Chemical structure download