Acerogenin E
PubChem CID: 10402312
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| Compound Synonyms | acerogenin E, 3,17-dihydroxytricyclo(12.3.1.12,6)nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one, 3,17-dihydroxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one, CHEMBL517914, SCHEMBL23268432, 52467-12-6 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 381.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,17-dihydroxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C19H20O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HJJZJFOFYZSPGU-UHFFFAOYSA-N |
| Fcsp3 | 0.3157894736842105 |
| Logs | -4.119 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.335 |
| Compound Name | Acerogenin E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 296.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 296.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 296.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.418405563636363 |
| Inchi | InChI=1S/C19H20O3/c20-15-4-2-1-3-13-6-9-18(21)16(11-13)17-12-14(5-8-15)7-10-19(17)22/h6-7,9-12,21-22H,1-5,8H2 |
| Smiles | C1CCC2=CC(=C(C=C2)O)C3=C(C=CC(=C3)CCC(=O)C1)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