Summary

IMPPAT Phytochemical identifier: IMPHY004994

Phytochemical name: 4-[3-(4-Hydroxyphenyl)propyl]-3-methoxyphenol

Synonymous chemical names:
broussonin b

External chemical identifiers:
CID:5315503, ChEMBL:CHEMBL463454, ZINC:ZINC000013341107, SureChEMBL:SCHEMBL6822049, MolPort-019-937-119

---

Chemical structure information

SMILES:
COc1cc(O)ccc1CCCc1ccc(cc1)O

InChI:
InChI=1S/C16H18O3/c1-19-16-11-15(18)10-7-13(16)4-2-3-12-5-8-14(17)9-6-12/h5-11,17-18H,2-4H2,1H3

InChIKey:
CJJJQWAYMRTLJT-UHFFFAOYSA-N

DeepSMILES:
COcccO)ccc6CCCcccccc6))O

Functional groups:
cO, cOC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(CCCc2ccccc2)cc1

Scaffold Graph/Node level:
C1CCC(CCCC2CCCCC2)CC1

Scaffold Graph level:
C1CCC(CCCC2CCCCC2)CC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Linear 1,3-diarylpropanoids

ClassyFire Subclass: Cinnamylphenols

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Diarylheptanoids

NP Classifier Class: Linear diarylheptanoids

NP-Likeness score: 0.565

---

Chemical structure download