7-O-Methylhorminone
PubChem CID: 183563
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| Compound Synonyms | 7-O-Methylhorminone, 122482-10-4, CHEMBL505683, DTXSID50924181, 14-Hydroxy-7-methoxyabieta-8,13-diene-11,12-dione, (4bS,8aS,10R)-3-hydroxy-2-isopropyl-10-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione, 1,4-Phenanthrenedione, 4b,5,6,7,8,8a,9,10-octahydro-3-hydroxy-10-methoxy-4b,8,8-trimethyl-2-(1-methylethyl)-, (4bS,8aS,10R)- |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 695.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4bS,8aS,10R)-1-hydroxy-10-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Molecular Formula | C21H30O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QFXRJZKUFMPVPZ-BHVCSQLQSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -4.36 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.496 |
| Compound Name | 7-O-Methylhorminone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 346.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 346.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.565095400000001 |
| Inchi | InChI=1S/C21H30O4/c1-11(2)14-17(22)15-12(25-6)10-13-20(3,4)8-7-9-21(13,5)16(15)19(24)18(14)23/h11-13,22H,7-10H2,1-6H3/t12-,13+,21+/m1/s1 |
| Smiles | CC(C)C1=C(C2=C(C(=O)C1=O)[C@]3(CCCC([C@@H]3C[C@H]2OC)(C)C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clausena Vestita (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Fraxinus Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Isodon Lophanthoides (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Sauromatum Giganteum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Stylophorum Diphyllum (Plant) Rel Props:Source_db:cmaup_ingredients