Isoquassin
PubChem CID: 23624185
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| Compound Synonyms | Isoquassin, Picrasmin, Isoquassin [MI], 56OBQ2603B, UNII-56OBQ2603B, 21293-20-9, Phenanthro(10,1-bc)pyran-1,5,11(4H)-trione, 3a,6a,7,7a,8,11a,11b,11c-octahydro-2,10-dimethoxy-3,8,11a,11c-tetramethyl-, Picrasa-2,12-diene-1,11,16-trione, 2,12-dimethoxy-, (14alpha)-, PICRASA-2,12-DIENE-1,11,16-TRIONE, 2,12-DIMETHOXY-, (14.ALPHA.)-, (1S,2S,6S,7S,9R,13S,17S)-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo(7.7.1.02,7.013,17)heptadeca-4,14-diene-3,11,16-trione, (1S,2S,6S,7S,9R,13S,17S)-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione, Q27261407 |
|---|---|
| Topological Polar Surface Area | 78.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 838.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,2S,6S,7S,9R,13S,17S)-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione |
| Prediction Hob | 0.0 |
| Xlogp | 2.4 |
| Molecular Formula | C22H28O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IOSXSVZRTUWBHC-NYWUXZQNSA-N |
| Fcsp3 | 0.6818181818181818 |
| Logs | -3.566 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.082 |
| Compound Name | Isoquassin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 388.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 388.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6158520000000007 |
| Inchi | InChI=1S/C22H28O6/c1-10-7-14(26-5)20(25)22(4)12(10)8-15-21(3)13(9-16(23)28-15)11(2)18(27-6)17(24)19(21)22/h7,10,12-13,15,19H,8-9H2,1-6H3/t10-,12+,13-,15-,19+,21-,22+/m1/s1 |
| Smiles | C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2C(=O)C(=C([C@H]4CC(=O)O3)C)OC)C)C)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Picrasma Quassioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all