Bussealin A
PubChem CID: 50900234
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| Compound Synonyms | Bussealin A, CHEBI:70348, 3-(3-(3,5-dihydroxy-4-methoxyphenyl)propyl)-6-methoxybenzene-1,2-diol, 3-[3-(3,5-dihydroxy-4-methoxyphenyl)propyl]-6-methoxybenzene-1,2-diol, CHEMBL1631144, NCGC00488464-01, Q27138689 |
|---|---|
| Topological Polar Surface Area | 99.4 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 340.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[3-(3,5-dihydroxy-4-methoxyphenyl)propyl]-6-methoxybenzene-1,2-diol |
| Prediction Hob | 0.0 |
| Xlogp | 3.2 |
| Molecular Formula | C17H20O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RBSLQVRZZJZYDP-UHFFFAOYSA-N |
| Fcsp3 | 0.2941176470588235 |
| Logs | -3.035 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.647 |
| Compound Name | Bussealin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 320.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 320.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.832201156521739 |
| Inchi | InChI=1S/C17H20O6/c1-22-14-7-6-11(15(20)16(14)21)5-3-4-10-8-12(18)17(23-2)13(19)9-10/h6-9,18-21H,3-5H2,1-2H3 |
| Smiles | COC1=C(C(=C(C=C1)CCCC2=CC(=C(C(=C2)O)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