Summary

IMPPAT Phytochemical identifier: IMPHY012892

Phytochemical name: Pedicin

Synonymous chemical names:
pedicin

External chemical identifiers:
CID:5901370, ChEMBL:CHEMBL481972, ZINC:ZINC000014640460, MolPort-016-638-389

---

Chemical structure information

SMILES:
COc1c(C(=O)/C=C/c2ccccc2)c(O)c(c(c1O)OC)OC

InChI:
InChI=1S/C18H18O6/c1-22-16-13(12(19)10-9-11-7-5-4-6-8-11)14(20)17(23-2)18(24-3)15(16)21/h4-10,20-21H,1-3H3/b10-9+

InChIKey:
PPRMAMORBLMPSR-MDZDMXLPSA-N

DeepSMILES:
COccC=O)/C=C/cccccc6)))))))))cO)ccc6O))OC)))OC

Functional groups:
c/C=C/C(c)=O, cO, cOC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)c1ccccc1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(CCC1CCCCC1)C1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Linear 1,3-diarylpropanoids

ClassyFire Subclass: Chalcones and dihydrochalcones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Chalcones

NP-Likeness score: 0.828

---

Chemical structure download