3,3',4,5'-Tetrahydroxybibenzyl
PubChem CID: 152444
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| Compound Synonyms | 3,3',4,5'-Tetrahydroxybibenzyl, 22318-80-5, 4-[2-(3,5-dihydroxyphenyl)ethyl]benzene-1,2-diol, CHEMBL329520, SCHEMBL4542482, DTXSID10176861, 3,3',4',5-Tetrahydroxybibenzyl, 3,3'',4'',5-tetrahydroxybibenzyl, BDBM50045930, 4-(3,5-dihydroxyphenethyl)-1,2-benzenediol, 1,2-Benzenediol, 4-(2-(3,5-dihydroxyphenyl)ethyl)- |
|---|---|
| Topological Polar Surface Area | 80.9 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 248.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P06239 |
| Iupac Name | 4-[2-(3,5-dihydroxyphenyl)ethyl]benzene-1,2-diol |
| Prediction Hob | 1.0 |
| Target Id | NPT13 |
| Xlogp | 1.2 |
| Molecular Formula | C14H14O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KTLRRKBJXAJHJD-UHFFFAOYSA-N |
| Fcsp3 | 0.1428571428571428 |
| Logs | -2.451 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.86 |
| Compound Name | 3,3',4,5'-Tetrahydroxybibenzyl |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 246.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 246.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.424457733333333 |
| Inchi | InChI=1S/C14H14O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h3-8,15-18H,1-2H2 |
| Smiles | C1=CC(=C(C=C1CCC2=CC(=CC(=C2)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rheum Undulatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Sapindus Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all