Summary

IMPPAT Phytochemical identifier: IMPHY001439

Phytochemical name: Ponganone III

Synonymous chemical names:
ponganone 3, ponganone iii

External chemical identifiers:
CID:15160702, ZINC:ZINC000059060274

---

Chemical structure information

SMILES:
COc1cc(ccc1OC)[C@@H]1CC(=O)c2c(O1)c1C=CC(Oc1cc2)(C)C

InChI:
InChI=1S/C22H22O5/c1-22(2)10-9-15-17(27-22)8-6-14-16(23)12-19(26-21(14)15)13-5-7-18(24-3)20(11-13)25-4/h5-11,19H,12H2,1-4H3/t19-/m0/s1

InChIKey:
WBKMMUGBIOVPMR-IBGZPJMESA-N

DeepSMILES:
COcccccc6OC)))))[C@@H]CC=O)ccO6)cC=CCOc6cc%10))))C)C

Functional groups:
cC(C)=O, cC=CC, cOC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(c2ccccc2)Oc2c1ccc1c2C=CCO1

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2C1CCC1OCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2C1CCC1CCCCC12

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Pyranoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavanones

NP-Likeness score: 1.882

---

Chemical structure download