Demethylbatatasin IV
PubChem CID: 442699
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| Compound Synonyms | Demethylbatatasin IV, 113276-63-4, 2',3,5-trihydroxybibenzyl, 5-[2-(2-hydroxyphenyl)ethyl]benzene-1,3-diol, CHEBI:4395, CHEMBL474628, SCHEMBL4740188, BDBM64584, DTXSID70331914, 2'',3,5-Trihydroxybibenzyl (2), LMPK13090033, 5-[2-(2-Hydroxyphenyl)ethyl]-1,3-benzenediol, Q27106370 |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 17.0 |
| Description | Isolated from Dioscorea alata (greater yam), Dioscorea bulbifera (air potato) and Dioscorea rotundata (white guinea yam) infected with Botryodiplodia theobromae. Demethylbatatasin IV is found in root vegetables. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 222.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22309, n.a., P79208, P05979 |
| Iupac Name | 5-[2-(2-hydroxyphenyl)ethyl]benzene-1,3-diol |
| Prediction Hob | 1.0 |
| Class | Stilbenes |
| Xlogp | 3.2 |
| Superclass | Phenylpropanoids and polyketides |
| Molecular Formula | C14H14O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QNLYZTMYRVYPMN-UHFFFAOYSA-N |
| Fcsp3 | 0.1428571428571428 |
| Logs | -2.087 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.17 |
| Synonyms | 2',3,5-Trihydroxybibenzyl, 5-[2-(2-Hydroxyphenyl)ethyl]-1,3-benzenediol, Demethylbatatasin IV, 2'35-Trihydroxybibenzyl |
| Compound Name | Demethylbatatasin IV |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 230.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 230.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 230.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Esol | -3.595383541176471 |
| Inchi | InChI=1S/C14H14O3/c15-12-7-10(8-13(16)9-12)5-6-11-3-1-2-4-14(11)17/h1-4,7-9,15-17H,5-6H2 |
| Smiles | C1=CC=C(C(=C1)CCC2=CC(=CC(=C2)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Stilbenes |
- 1. Outgoing r'ship
FOUND_INto/from Dioscorea Opposita (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Juniperus Bermudiana (Plant) Rel Props:Source_db:npass_chem_all