Bussealin C
PubChem CID: 50900236
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| Compound Synonyms | Bussealin C, CHEBI:70350, 3-(3-(3-hydroxy-4-methoxyphenyl)propyl)-6-methoxybenzene-1,2-diol, 3-[3-(3-hydroxy-4-methoxyphenyl)propyl]-6-methoxybenzene-1,2-diol, CHEMBL1631157, Q27138691 |
|---|---|
| Topological Polar Surface Area | 79.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 324.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[3-(3-hydroxy-4-methoxyphenyl)propyl]-6-methoxybenzene-1,2-diol |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C17H20O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XEIIFLOQVMORAW-UHFFFAOYSA-N |
| Fcsp3 | 0.2941176470588235 |
| Logs | -3.63 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.825 |
| Compound Name | Bussealin C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 304.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 304.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.977356763636363 |
| Inchi | InChI=1S/C17H20O5/c1-21-14-8-6-11(10-13(14)18)4-3-5-12-7-9-15(22-2)17(20)16(12)19/h6-10,18-20H,3-5H2,1-2H3 |
| Smiles | COC1=C(C=C(C=C1)CCCC2=C(C(=C(C=C2)OC)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bussea Sakalava (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all