Summary

IMPPAT Phytochemical identifier: IMPHY000980

Phytochemical name: Broussin

Synonymous chemical names:
7-hydroxy-4'-methoxyflavan

External chemical identifiers:
CID:442277, ChEMBL:CHEMBL253563, ChEBI:3185

---

Chemical structure information

SMILES:
COc1ccc(cc1)[C@@H]1CCc2c(O1)cc(cc2)O

InChI:
InChI=1S/C16H16O3/c1-18-14-7-3-11(4-8-14)15-9-5-12-2-6-13(17)10-16(12)19-15/h2-4,6-8,10,15,17H,5,9H2,1H3/t15-/m0/s1

InChIKey:
JTPMXGZHRQYFTB-HNNXBMFYSA-N

DeepSMILES:
COcccccc6))[C@@H]CCccO6)cccc6))O

Functional groups:
cO, cOC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2CCc3ccccc3O2)cc1

Scaffold Graph/Node level:
C1CCC(C2CCC3CCCCC3O2)CC1

Scaffold Graph level:
C1CCC(C2CCC3CCCCC3C2)CC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: O-methylated flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavans

NP-Likeness score: 1.074

---

Chemical structure download