Tetrahydronardosinon
PubChem CID: 12313520
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| Compound Synonyms | Tetrahydronardosinon, HY-126380, CS-0103220, E88818, (3R,4S,4aR,5R)-3-hydroxy-4-(1-hydroxy-1-methyl-ethyl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydronaphthalen-1-one, (3R,4S,4aR,5R)-3-Hydroxy-4-(2-hydroxypropan-2-yl)-4a,5-dimethyl-3,4,4a,5,6,7-hexahydronaphthalen-1(2H)-one |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 397.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3R,4S,4aR,5R)-3-hydroxy-4-(2-hydroxypropan-2-yl)-4a,5-dimethyl-2,3,4,5,6,7-hexahydronaphthalen-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C15H24O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DBDGFZLAYDIKSV-JWFUOXDNSA-N |
| Fcsp3 | 0.8 |
| Logs | -1.961 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.234 |
| Compound Name | Tetrahydronardosinon |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 252.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 252.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8379947999999997 |
| Inchi | InChI=1S/C15H24O3/c1-9-6-5-7-10-11(16)8-12(17)13(14(2,3)18)15(9,10)4/h7,9,12-13,17-18H,5-6,8H2,1-4H3/t9-,12-,13+,15+/m1/s1 |
| Smiles | C[C@@H]1CCC=C2[C@]1([C@@H]([C@@H](CC2=O)O)C(C)(C)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Humulus Scandens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Kopsia Albiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ribes Sanguineum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Stachys Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients