Rubranol
PubChem CID: 10088141
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Rubranol, 211126-61-3, CHEMBL464363, 1,2-Benzenediol, 4,4'-[(3R)-3-hydroxy-1,7-heptanediyl]bis-, 4-[(5R)-7-(3,4-DIHYDROXYPHENYL)-5-HYDROXYHEPTYL]BENZENE-1,2-DIOL, Rubral, DTXSID80435472, HY-N1330, BDBM50478446, AKOS040762822, FS-9555, DA-77582, CS-0016734, (5r)-1,7-bis (3,4-dihydroxyphenyl)-heptane-5-ol, (R)-4,4'-(3-Hydroxyheptane-1,7-diyl)bis(benzene-1,2-diol), 4,4'-[(3R)-3-Hydroxyheptane-1,7-diyl]di(benzene-1,2-diol), 4-[(3R)-7-(3,4-dihydroxyphenyl)-3-hydroxyheptyl]benzene-1,2-diol |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 351.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P17252 |
| Iupac Name | 4-[(5R)-7-(3,4-dihydroxyphenyl)-5-hydroxyheptyl]benzene-1,2-diol |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Molecular Formula | C19H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KCWHZHZEQUHBCW-OAHLLOKOSA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -3.272 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.928 |
| Compound Name | Rubranol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 332.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 332.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.080155199999999 |
| Inchi | InChI=1S/C19H24O5/c20-15(8-5-14-7-10-17(22)19(24)12-14)4-2-1-3-13-6-9-16(21)18(23)11-13/h6-7,9-12,15,20-24H,1-5,8H2/t15-/m1/s1 |
| Smiles | C1=CC(=C(C=C1CCCC[C@H](CCC2=CC(=C(C=C2)O)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pinus Flexilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all