(4aR)-5,6-dihydroxy-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-3,4-dihydro-2H-phenanthren-9-one
PubChem CID: 162857552
Connections displayed (default: 10).
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| Topological Polar Surface Area | 77.8 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 576.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4aR)-5,6-dihydroxy-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-3,4-dihydro-2H-phenanthren-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C20H26O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YSOWNOZZPRSGJI-HXUWFJFHSA-N |
| Fcsp3 | 0.55 |
| Logs | -3.892 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.015 |
| Compound Name | (4aR)-5,6-dihydroxy-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-3,4-dihydro-2H-phenanthren-9-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 330.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 330.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.6536288 |
| Inchi | InChI=1S/C20H26O4/c1-18(2)7-6-8-20(5)14(18)10-13(21)11-9-12(19(3,4)24)16(22)17(23)15(11)20/h9-10,22-24H,6-8H2,1-5H3/t20-/m1/s1 |
| Smiles | C[C@@]12CCCC(C1=CC(=O)C3=CC(=C(C(=C23)O)O)C(C)(C)O)(C)C |
| 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