3,10,17-Trihydroxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaene-9,11-dione
PubChem CID: 86295273
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| Compound Synonyms | CHEMBL3617765 |
|---|---|
| Topological Polar Surface Area | 94.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 434.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,10,17-trihydroxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaene-9,11-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C19H18O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XLFPSTUJYBEZIQ-UHFFFAOYSA-N |
| Fcsp3 | 0.2631578947368421 |
| Logs | -3.841 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.34 |
| Compound Name | 3,10,17-Trihydroxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaene-9,11-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 326.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 326.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6193576000000007 |
| Inchi | InChI=1S/C19H18O5/c20-15-5-1-11-3-7-17(22)19(24)18(23)8-4-12-2-6-16(21)14(10-12)13(15)9-11/h1-2,5-6,9-10,19-21,24H,3-4,7-8H2 |
| Smiles | C1CC(=O)C(C(=O)CCC2=CC(=C(C=C2)O)C3=C(C=CC1=C3)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alnus Japonica (Plant) Rel Props:Source_db:cmaup_ingredients