Excelsione
PubChem CID: 16109859
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| Compound Synonyms | excelsione, 5,18-dihydroxy-4-(hydroxymethyl)-7,12-dimethyl-2,10,15-trioxatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3(8),4,6,12,17-hexaene-9,16-dione, 5,18-dihydroxy-4-(hydroxymethyl)-7,12-dimethyl-2,10,15-trioxatetracyclo(9.7.0.03,8.013,17)octadeca-1(11),3(8),4,6,12,17-hexaene-9,16-dione, CHEMBL426725, CHEBI:223978, 925673-31-0 |
|---|---|
| Topological Polar Surface Area | 123.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 594.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,18-dihydroxy-4-(hydroxymethyl)-7,12-dimethyl-2,10,15-trioxatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3(8),4,6,12,17-hexaene-9,16-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C18H14O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FXSNMBKDCKMTHJ-UHFFFAOYSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -4.083 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.844 |
| Compound Name | Excelsione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 358.069 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.069 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 358.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9750108615384625 |
| Inchi | InChI=1S/C18H14O8/c1-6-3-10(20)8(4-19)15-11(6)18(23)26-14-7(2)9-5-24-17(22)12(9)13(21)16(14)25-15/h3,19-21H,4-5H2,1-2H3 |
| Smiles | CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C4C(=C3C)COC4=O)O)CO)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Knightia Excelsa (Plant) Rel Props:Source_db:cmaup_ingredients