1-Oxomiltirone
PubChem CID: 9971798
Connections displayed (default: 10).
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| Compound Synonyms | 1-oxomiltirone, 142546-16-5, 8,8-dimethyl-2-propan-2-yl-6,7-dihydrophenanthrene-3,4,5-trione, CHEMBL485479, SCHEMBL17407679, DTXSID401152430, HY-N10703, 3,4,5(6H)-Phenanthrenetrione, 7,8-dihydro-8,8-dimethyl-2-(1-methylethyl)-, DA-69572, CS-0635296, 7,8-Dihydro-8,8-dimethyl-2-(1-methylethyl)-3,4,5(6H)-phenanthrenetrione, ,4,5(6H)-Phenanthrenetrione, 7,8-dihydro-8,8-dimethyl-2-(1-methylethyl)- |
|---|---|
| Topological Polar Surface Area | 51.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 567.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 8,8-dimethyl-2-propan-2-yl-6,7-dihydrophenanthrene-3,4,5-trione |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C19H20O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VPIMKJVQYOXHSS-UHFFFAOYSA-N |
| Fcsp3 | 0.4210526315789473 |
| Logs | -4.122 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.261 |
| Compound Name | 1-Oxomiltirone |
| Prediction Hob Swissadme | 1.0 |
| 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 | -4.081287381818182 |
| Inchi | InChI=1S/C19H20O3/c1-10(2)12-9-11-5-6-13-16(15(11)18(22)17(12)21)14(20)7-8-19(13,3)4/h5-6,9-10H,7-8H2,1-4H3 |
| Smiles | CC(C)C1=CC2=C(C3=C(C=C2)C(CCC3=O)(C)C)C(=O)C1=O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Perovskia Abrotanoides (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all