Summary

IMPPAT Phytochemical identifier: IMPHY004991

Phytochemical name: 2-[3-(4-Hydroxyphenyl)propyl]-5-methoxyphenol

Synonymous chemical names:
broussonin a, broussonin a (2-3-(4-hydroxyphenyl)propyl)-5-methoxy-phenol)

External chemical identifiers:
CID:5315502, ChEMBL:CHEMBL465879, ZINC:ZINC000013341109, SureChEMBL:SCHEMBL774802, MolPort-019-937-120

---

Chemical structure information

SMILES:
COc1ccc(c(c1)O)CCCc1ccc(cc1)O

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

InChIKey:
MSNVBURPCQDLEP-UHFFFAOYSA-N

DeepSMILES:
COcccccc6)O))CCCcccccc6))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: Polyketides, Shikimates and Phenylpropanoids

NP Classifier Superclass: Diarylheptanoids, Aromatic polyketides

NP Classifier Class: Catechols with side chains, Linear diarylheptanoids

NP-Likeness score: 0.498

---

Chemical structure download