Batatasin II
PubChem CID: 85806015
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| Compound Synonyms | BATATASIN II, 39354-56-8, 3,4-dimethoxy-6-phenethylbenzene-1,2-diol, 3,4-DIMETHOXY-6-(2-PHENYLETHYL)BENZENE-1,2-DIOL, CHEBI:174619, DTXSID901243929, PBA35456, 2,3-dihydroxy-4,5-dimethoxybibenzyl, 3,4-Dimethoxy-6-(2-phenylethyl)-1,2-benzenediol, 1-(2,3-Dihydroxy-4,5-dimethoxyphenyl)-2-phenylethane |
|---|---|
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Description | Constituent of Dioscorea batatas (Chinese yam). Batatasin II is found in root vegetables. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 278.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,4-dimethoxy-6-(2-phenylethyl)benzene-1,2-diol |
| Prediction Hob | 1.0 |
| Class | Stilbenes |
| Xlogp | 3.4 |
| Superclass | Phenylpropanoids and polyketides |
| Molecular Formula | C16H18O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CWSITSYPUXRHCS-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Logs | -3.221 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.916 |
| Synonyms | 1-(2,3-Dihydroxy-4,5-dimethoxyphenyl)-2-phenylethane, 2,3-Dihydroxy-4,5-dimethoxybibenzyl, Batatasin II |
| Substituent Name | Stilbene, O-dimethoxybenzene, Dimethoxybenzene, Methoxyphenol, Hydroxyquinol derivative, Methoxybenzene, Phenol ether, 1,2-diphenol, Anisole, Phenol, Alkyl aryl ether, Benzenoid, Monocyclic benzene moiety, Ether, Hydrocarbon derivative, Organooxygen compound, Aromatic homomonocyclic compound |
| Compound Name | Batatasin II |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 274.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 274.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 274.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7778592 |
| Inchi | InChI=1S/C16H18O4/c1-19-13-10-12(14(17)15(18)16(13)20-2)9-8-11-6-4-3-5-7-11/h3-7,10,17-18H,8-9H2,1-2H3 |
| Smiles | COC1=C(C(=C(C(=C1)CCC2=CC=CC=C2)O)O)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dioscorea Opposita (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dioscorea Polystachya (Plant) Rel Props:Source_db:cmaup_ingredients