Broussonin B
PubChem CID: 5315503
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| Compound Synonyms | Broussonin B, 73731-86-9, 4-[3-(4-hydroxyphenyl)propyl]-3-methoxyphenol, 4-(3-(4-Hydroxyphenyl)propyl)-3-methoxyphenol, BroussoninB, CHEMBL463454, SCHEMBL6822049, CJJJQWAYMRTLJT-UHFFFAOYSA-N, GLXC-18487, HY-N2961, YCA73186, BDBM50380997, AKOS032948864, FS-9269, DA-60314, 4-3-(4-ydroxyphenyl)ropyl]-3-ethoxyphenol, CS-0023595, B0005-458170 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CCCC2CCCCC2)CC1 |
| Np Classifier Class | Linear diarylheptanoids |
| Deep Smiles | COcccO)ccc6CCCcccccc6))O |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Linear 1,3-diarylpropanoids |
| Scaffold Graph Node Level | C1CCC(CCCC2CCCCC2)CC1 |
| Classyfire Subclass | Cinnamylphenols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 248.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P11511, P00591, P28075 |
| Iupac Name | 4-[3-(4-hydroxyphenyl)propyl]-3-methoxyphenol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H18O3 |
| Scaffold Graph Node Bond Level | c1ccc(CCCc2ccccc2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CJJJQWAYMRTLJT-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.25 |
| Logs | -3.202 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.472 |
| Synonyms | broussonin b |
| Esol Class | Moderately soluble |
| Functional Groups | cO, cOC |
| Compound Name | Broussonin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 258.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 258.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 258.31 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.061133821052631 |
| 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 |
| Smiles | COC1=C(C=CC(=C1)O)CCCC2=CC=C(C=C2)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diarylheptanoids |
- 1. Outgoing r'ship
FOUND_INto/from Anemarrhena Asphodeloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Broussonetia Papyrifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all