Samboginone, (rel)-
PubChem CID: 52936973
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| Compound Synonyms | Samboginone, (rel)-, CHEBI:67795, Q27136272 |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 433.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S,4S,4aS)-4-hydroxy-4a,8-dimethyl-2-propan-2-yl-3,4,6,7-tetrahydro-2H-naphthalene-1,5-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C15H22O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NMZVEZTUCAUFCR-ITDIGPHOSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -1.579 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.734 |
| Compound Name | Samboginone, (rel)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1954955999999997 |
| Inchi | InChI=1S/C15H22O3/c1-8(2)10-7-12(17)15(4)11(16)6-5-9(3)13(15)14(10)18/h8,10,12,17H,5-7H2,1-4H3/t10-,12-,15+/m0/s1 |
| Smiles | CC1=C2C(=O)[C@@H](C[C@@H]([C@]2(C(=O)CC1)C)O)C(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Blumea Balsamifera (Plant) Rel Props:Source_db:cmaup_ingredients