12-Hydroxymyricanone
PubChem CID: 10714326
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| Compound Synonyms | 12-hydroxymyricanone, Hydroxymyricanone, 191999-68-5, CHEMBL483033, CHEBI:175791, HY-N10857, AKOS040735464, DA-49084, CS-0637253, 3,8,15-trihydroxy-16,17-dimethoxytricyclo[12.3.1.1^{2,6}]nonadeca-1(18),2(19),3,5,14,16-hexaen-9-one, 3,8,15-trihydroxy-16,17-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Description | Constituent of Myrica gale (bog myrtle). Hydroxymyricanone is found in herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 497.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,8,15-trihydroxy-16,17-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C21H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MZTZAESUYFUQBV-UHFFFAOYSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -3.776 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.222 |
| Synonyms | Hydroxymyricanone |
| Compound Name | 12-Hydroxymyricanone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 372.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 372.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.298874288888889 |
| Inchi | InChI=1S/C21H24O6/c1-26-20-15-11-13(19(25)21(20)27-2)5-3-4-6-17(23)18(24)10-12-7-8-16(22)14(15)9-12/h7-9,11,18,22,24-25H,3-6,10H2,1-2H3 |
| Smiles | COC1=C2C=C(CCCCC(=O)C(CC3=CC2=C(C=C3)O)O)C(=C1OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Myrica Nana (Plant) Rel Props:Source_db:cmaup_ingredients