Loxothyrin A
PubChem CID: 6712389
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Loxothyrin A, ((1S,1'R,2'R,4'S,5S,6S,7R,9S)-4'-acetyloxy-2'-formyl-7-hydroxy-1'-methyl-10-methylidene-2,11-dioxospiro(3-oxatricyclo(7.2.1.01,6)dodecane-5,3'-cyclohexane)-1'-yl)methyl acetate, ((1S,1'r,2S,5R,6R,6'r,7'r,9'r)-2-(Acetyloxy)-6-formyl-7'-hydroxy-5-methyl-10'-methylidene-2',11'-dioxo-3'-oxaspiro(cyclohexane-1,5'-tricyclo(7.2.1.0,)dodecane)-5-yl)methyl acetic acid, [(1S,1'R,2'R,4'S,5S,6S,7R,9S)-4'-acetyloxy-2'-formyl-7-hydroxy-1'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-1'-yl]methyl acetate, [(1S,1'r,2S,5R,6R,6'r,7'r,9'r)-2-(Acetyloxy)-6-formyl-7'-hydroxy-5-methyl-10'-methylidene-2',11'-dioxo-3'-oxaspiro[cyclohexane-1,5'-tricyclo[7.2.1.0,]dodecane]-5-yl]methyl acetic acid, NSC679560, CHEMBL486708, NSC-679560, NCI60_028472, 162762-96-1 |
|---|---|
| Topological Polar Surface Area | 133.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 940.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,1'R,2'R,4'S,5S,6S,7R,9S)-4'-acetyloxy-2'-formyl-7-hydroxy-1'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-1'-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C24H30O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DESXTEYYECQGPC-METYIPFGSA-N |
| Fcsp3 | 0.7083333333333334 |
| Logs | -3.678 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.461 |
| Compound Name | Loxothyrin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.189 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 462.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8217690000000015 |
| Inchi | InChI=1S/C24H30O9/c1-12-15-7-16(28)19-23(8-15,20(12)29)21(30)32-11-24(19)17(9-25)22(4,10-31-13(2)26)6-5-18(24)33-14(3)27/h9,15-19,28H,1,5-8,10-11H2,2-4H3/t15-,16-,17-,18+,19-,22+,23+,24+/m1/s1 |
| Smiles | CC(=O)OC[C@@]1(CC[C@@H]([C@@]2([C@@H]1C=O)COC(=O)[C@]34[C@H]2[C@@H](C[C@H](C3)C(=C)C4=O)O)OC(=O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Isodon Loxothyrsa (Plant) Rel Props:Source_db:cmaup_ingredients