Mansonone S
PubChem CID: 21589522
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| Compound Synonyms | mansonone S, CHEMBL459446, 5-hydroxy-4,7-dimethyl-1-propan-2-yl-3,4-dihydronaphthalene-2,6-dione, 616880-67-2 |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 530.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-4,7-dimethyl-1-propan-2-yl-3,4-dihydronaphthalene-2,6-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C15H18O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LAGZRKDQPWWRRT-UHFFFAOYSA-N |
| Fcsp3 | 0.4666666666666667 |
| Logs | -3.235 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.964 |
| Compound Name | Mansonone S |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 246.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 246.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4602972 |
| Inchi | InChI=1S/C15H18O3/c1-7(2)12-10-5-9(4)14(17)15(18)13(10)8(3)6-11(12)16/h5,7-8,18H,6H2,1-4H3 |
| Smiles | CC1CC(=O)C(=C2C1=C(C(=O)C(=C2)C)O)C(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thespesia Populnea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all