Majucin
PubChem CID: 3086559
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| Compound Synonyms | Majucin, 114687-97-7, 4,7a-Methano-3H,7aH-cyclopenta(e)furo(3,4-c)oxocin-3,6(7H)-dione, octahydro-3a,7,10,10a-tetrahydroxy-8,10b-dimethyl-, (3aR-(3a-alpha,4-alpha,7-beta,7a-alpha,8-beta,10-alpha,10a-alpha,10b-alpha))-, (1S,2R,4R,5R,6S,10R,11R,14R)-4,5,10,14-tetrahydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-9,13-dione, KH_LIT2_majucin, CHEMBL5179957, DTXSID90921457, AKOS040752917, 3a,7,10,10a-Tetrahydroxy-8,10b-dimethyloctahydro-3H-4,7a-methanocyclopenta[e]furo[3,4-c]oxocine-3,6(7H)-dione, 4,7a-Methano-3H,7aH-cyclopenta[e]furo[3,4-c]oxocin-3,6(7H)-dione, octahydro-3a,7,10,10a-tetrahydroxy-8,10b-dimethyl-, (3aR,4R,7R,7aS,8R,10R,10aR,10bS)- |
|---|---|
| Topological Polar Surface Area | 134.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 621.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,2R,4R,5R,6S,10R,11R,14R)-4,5,10,14-tetrahydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-9,13-dione |
| Prediction Hob | 1.0 |
| Xlogp | -1.4 |
| Molecular Formula | C15H20O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VXDVFPLMCHUTNP-KXGILDKWSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -3.471 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.487 |
| Compound Name | Majucin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 328.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.116 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 328.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.9998654 |
| Inchi | InChI=1S/C15H20O8/c1-6-3-7(16)15(21)12(2)5-22-11(19)14(12,20)8-4-13(6,15)9(17)10(18)23-8/h6-9,16-17,20-21H,3-5H2,1-2H3/t6-,7-,8-,9+,12-,13+,14-,15+/m1/s1 |
| Smiles | C[C@@H]1C[C@H]([C@]2([C@@]13C[C@H]([C@@]4([C@]2(COC4=O)C)O)OC(=O)[C@@H]3O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Illicium Jiadifengpi (Plant) Rel Props:Source_db:cmaup_ingredients