Broussonin A
PubChem CID: 5315502
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| Compound Synonyms | Broussonin A, 73731-87-0, 2-[3-(4-hydroxyphenyl)propyl]-5-methoxyphenol, CHEMBL465879, 2-(3-(4-Hydroxyphenyl)propyl)-5-methoxyphenol, BroussoninA, SCHEMBL774802, 44SF3SS9W7, MSNVBURPCQDLEP-UHFFFAOYSA-N, DTXSID901317996, HY-N2960, YCA73187, BDBM50251012, AKOS040761430, FS-9268, DA-60046, CS-0023594, Phenol, 2-[3-(4-hydroxyphenyl)propyl]-5-methoxy- |
|---|---|
| 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 | Catechols with side chains, Linear diarylheptanoids |
| Deep Smiles | COcccccc6)O))CCCcccccc6))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, P03372, Q92731, P00591 |
| Iupac Name | 2-[3-(4-hydroxyphenyl)propyl]-5-methoxyphenol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT441, NPT108, NPT248 |
| 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 | MSNVBURPCQDLEP-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.25 |
| Logs | -3.13 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.509 |
| Synonyms | broussonin a, broussonin a (2-3-(4-hydroxyphenyl)propyl)-5-methoxy-phenol) |
| Esol Class | Moderately soluble |
| Functional Groups | cO, cOC |
| Compound Name | Broussonin A |
| 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/c1-19-15-10-7-13(16(18)11-15)4-2-3-12-5-8-14(17)9-6-12/h5-11,17-18H,2-4H2,1H3 |
| Smiles | COC1=CC(=C(C=C1)CCCC2=CC=C(C=C2)O)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Polyketides, Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diarylheptanoids, Aromatic polyketides |
- 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 Kazinoki (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Broussonetia Papyrifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all