Summary

IMPPAT Phytochemical identifier: IMPHY004538

Phytochemical name: Cajanin

Synonymous chemical names:
cajanin

External chemical identifiers:
CID:5281706, ChEMBL:CHEMBL469630, ChEBI:70036, ZINC:ZINC000005998758, SureChEMBL:SCHEMBL4271897, MolPort-039-052-664

---

Chemical structure information

SMILES:
COc1cc(O)c2c(c1)occ(c2=O)c1ccc(cc1O)O

InChI:
InChI=1S/C16H12O6/c1-21-9-5-13(19)15-14(6-9)22-7-11(16(15)20)10-3-2-8(17)4-12(10)18/h2-7,17-19H,1H3

InChIKey:
ALFNTRJPGFNJQV-UHFFFAOYSA-N

DeepSMILES:
COcccO)ccc6)occc6=O))cccccc6O)))O

Functional groups:
c=O, cO, cOC, coc

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccccc2)coc2ccccc12

Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2CCCCC21

Scaffold Graph level:
CC1C2CCCCC2CCC1C1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: O-methylated isoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 1.379

---

Chemical structure download