Bussealin E
PubChem CID: 50900323
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| Compound Synonyms | Bussealin E, CHEBI:70352, 2,11,12-trimethoxy-16-oxatetracyclo(11.2.1.05,15.09,14)hexadeca-1(15),2,4,9(14),10,12-hexaene-3,10-diol, 2,11,12-trimethoxy-16-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),2,4,9(14),10,12-hexaene-3,10-diol, CHEMBL1631159, Q27138693 |
|---|---|
| Topological Polar Surface Area | 81.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 459.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,11,12-trimethoxy-16-oxatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),2,4,9(14),10,12-hexaene-3,10-diol |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C18H18O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FMAUKBYYDCNROF-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.468 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.141 |
| Compound Name | Bussealin E |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 330.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 330.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.421916533333333 |
| Inchi | InChI=1S/C18H18O6/c1-21-14-10(19)7-8-5-4-6-9-12-11(8)15(14)24-16(12)18(23-3)17(22-2)13(9)20/h7,19-20H,4-6H2,1-3H3 |
| Smiles | COC1=C(C=C2CCCC3=C4C2=C1OC4=C(C(=C3O)OC)OC)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bussea Sakalava (Plant) Rel Props:Source_db:cmaup_ingredients