Damsin
PubChem CID: 14631
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| Compound Synonyms | Damsin, Ambrosin, dihydro-, Dihydroambrosin, 1216-42-8, Damsine, (3aS,6S,6aS,9aR,9bR)-6,9a-dimethyl-3-methylidene-3a,4,5,6,6a,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione, NSC 85249, CHEBI:4314, Decahydro-6,9a-dimethyl-3-methylene-azuleneo(4,5-b)furan-2,9-dione, 10alphaH-Ambros-11(13)-en-12-oic acid, 6beta-hydroxy-4-oxo-, gamma-lactone, 10-alpha-H-AMBROS-11(13)-EN-12-OIC ACID, 6-beta-HYDROXY-4-OXO-, gamma-LACTONE, Azuleno(4,5-b)furan-2,9-dione, decahydro-6,9a-dimethyl-3-methylene-, (3aS-(3aalpha,6beta,6aalpha,9abeta,9balpha))-, NSC85249, Azulene derivative, (3aS,6S,6aS,9aR,9bR)-6,9a-dimethyl-3-methylidene-3a,4,5,6,6a,7,8,9b-octahydroazuleno(8,7-b)furan-2,9-dione, CHEMBL2286469, SCHEMBL18642932, DTXSID70923878, (3aS,6S,6aS,9aR,9bR)-6,9a-dimethyl-3-methylene-3a,4,5,6,6a,7,8,9b-octahydroazuleno(8,7-b)furan-2,9-dione, (3aS,6S,6aS,9aR,9bR)-6,9a-dimethyl-3-methylene-3a,4,5,6,6a,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione, NSC-85249, NS00094027, C09386, Q27106332, 10.alpha.H-Ambros-11(13)-en-12-oic acid, .gamma.-lactone, 6,9a-Dimethyl-3-methylidenedecahydroazuleno[4,5-b]furan-2,9-dione, 10alphaH-Ambros-11(13)-en-12-oic acid, 6beta-hydroxy-4-oxo-, gamma-lactone (8CI), Azuleno(4,5-b)furan-2,9-dione, decahydro-6,9a-dimethyl-3-methylene-, (3aS-(3aalpha,6beta,6aalpha,9abeta,9balpha))-(9CI), Azuleno[4,9-dione, decahydro-6,9a-dimethyl-3-methylene-, [3aS-(3a.alpha.,6.beta.,6a.alpha.,9a.beta.,9b.alpha.)]- |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 439.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3aS,6S,6aS,9aR,9bR)-6,9a-dimethyl-3-methylidene-3a,4,5,6,6a,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C15H20O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HPJYKMSFRBJOSW-JHSUYXJUSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -3.374 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.518 |
| Compound Name | Damsin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 248.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 248.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2552963999999993 |
| Inchi | InChI=1S/C15H20O3/c1-8-4-5-10-9(2)14(17)18-13(10)15(3)11(8)6-7-12(15)16/h8,10-11,13H,2,4-7H2,1,3H3/t8-,10-,11-,13+,15-/m0/s1 |
| Smiles | C[C@H]1CC[C@@H]2[C@H]([C@]3([C@H]1CCC3=O)C)OC(=O)C2=C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ambrosia Ambrosioids (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Guaiacum Officinale (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Plagiochila Asplenioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all