Bussealin B
PubChem CID: 50900235
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| Compound Synonyms | Bussealin B, CHEBI:70349, 3-(3-(5-hydroxy-2,4-dimethoxyphenyl)propyl)-6-methoxybenzene-1,2-diol, 3-[3-(5-hydroxy-2,4-dimethoxyphenyl)propyl]-6-methoxybenzene-1,2-diol, CHEMBL1631156, Q27138690 |
|---|---|
| Topological Polar Surface Area | 88.4 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 365.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[3-(5-hydroxy-2,4-dimethoxyphenyl)propyl]-6-methoxybenzene-1,2-diol |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C18H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MFDOSUHLWKCGJQ-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.773 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.914 |
| Compound Name | Bussealin B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 334.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 334.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.0449816 |
| Inchi | InChI=1S/C18H22O6/c1-22-14-8-7-11(17(20)18(14)21)5-4-6-12-9-13(19)16(24-3)10-15(12)23-2/h7-10,19-21H,4-6H2,1-3H3 |
| Smiles | COC1=C(C(=C(C=C1)CCCC2=CC(=C(C=C2OC)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