Bisgravillol
PubChem CID: 16109872
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| Compound Synonyms | bisgravillol, 5-(14-(3-Hydroxy-5-methoxyphenyl)tetradecyl)benzene-1,3-diol, 5-[14-(3-Hydroxy-5-methoxyphenyl)tetradecyl]benzene-1,3-diol, CHEMBL221393, 932033-22-2 |
|---|---|
| Topological Polar Surface Area | 69.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 419.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-[14-(3-hydroxy-5-methoxyphenyl)tetradecyl]benzene-1,3-diol |
| Prediction Hob | 0.0 |
| Xlogp | 9.5 |
| Molecular Formula | C27H40O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HACJVLBLYFAKNF-UHFFFAOYSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -3.081 |
| Rotatable Bond Count | 16.0 |
| Logd | 4.658 |
| Compound Name | Bisgravillol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 428.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.293 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 428.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.738052212903225 |
| Inchi | InChI=1S/C27H40O4/c1-31-27-19-23(18-26(30)21-27)15-13-11-9-7-5-3-2-4-6-8-10-12-14-22-16-24(28)20-25(29)17-22/h16-21,28-30H,2-15H2,1H3 |
| Smiles | COC1=CC(=CC(=C1)O)CCCCCCCCCCCCCCC2=CC(=CC(=C2)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Grevillea Robusta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all