Schisandronic acid
PubChem CID: 101277401
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| Compound Synonyms | Schisandronic acid, Ganwuweizic acid, 55511-14-3, (Z,6R)-2-methyl-6-[(1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoic acid, Schizandronic acid, Schisandronicacid, (Z,6R)-2-methyl-6-((1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo(9.7.0.01,3.03,8.012,16)octadecanyl)hept-2-enoic acid, AKOS040753976, HY-118129 |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 900.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (Z,6R)-2-methyl-6-[(1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 8.2 |
| Molecular Formula | C30H46O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MZPNVEOVZSHYMZ-RRKDZSPHSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.735 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.065 |
| Compound Name | Schisandronic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.345 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 454.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.463609000000002 |
| Inchi | InChI=1S/C30H46O3/c1-19(8-7-9-20(2)25(32)33)21-12-14-28(6)23-11-10-22-26(3,4)24(31)13-15-29(22)18-30(23,29)17-16-27(21,28)5/h9,19,21-23H,7-8,10-18H2,1-6H3,(H,32,33)/b20-9-/t19-,21-,22+,23+,27-,28+,29-,30+/m1/s1 |
| Smiles | C[C@H](CC/C=C(/C)\C(=O)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CCC(=O)C5(C)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helenium Autumnale (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Kadsura Peltigera (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Schisandra Micrantha (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Schisandra Propinqua (Plant) Rel Props:Source_db:cmaup_ingredients