Dehydromiltirone
PubChem CID: 3082765
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| Compound Synonyms | Dehydromiltirone, 116064-77-8, 1,2-Didehydromiltirone, 8,8-dimethyl-2-propan-2-yl-7H-phenanthrene-3,4-dione, RPP9EW3OBQ, UNII-RPP9EW3OBQ, 2-Isopropyl-8,8-dimethyl-7,8-dihydrophenanthrene-3,4-dione, DTXSID50151273, 7,8-Dihydro-8,8-dimethyl-2-(1-methylethyl)-3,4-phenanthrenedione, 3,4-Phenanthrenedione, 7,8-dihydro-8,8-dimethyl-2-(1-methylethyl)-, DTXCID8073764, SCHEMBL13568177, AKOS040760365, FS-9820, DA-72639, HY-122961, CS-0090725, G63587, 2-ISOPROPYL-8,8-DIMETHYL-7H-PHENANTHRENE-3,4-DIONE |
|---|---|
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 536.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8,8-dimethyl-2-propan-2-yl-7H-phenanthrene-3,4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C19H20O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FQRLDPKLRMEKLQ-UHFFFAOYSA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -6.452 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.117 |
| Compound Name | Dehydromiltirone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 280.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 280.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.6091039714285715 |
| Inchi | InChI=1S/C19H20O2/c1-11(2)14-10-12-7-8-15-13(6-5-9-19(15,3)4)16(12)18(21)17(14)20/h5-8,10-11H,9H2,1-4H3 |
| Smiles | CC(C)C1=CC2=C(C3=C(C=C2)C(CC=C3)(C)C)C(=O)C1=O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Keiskei (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Salvia Prionitis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Sophora Flavescens (Plant) Rel Props:Source_db:cmaup_ingredients