Schisandilactone B
PubChem CID: 46918730
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| Compound Synonyms | SCHISANDILACTONE B, (1S,3R,7R,10S,12S,13R,15S,16S,17S,18S,21R,22S,24R,25S,26S)-12,15,25-trihydroxy-9,9,21,24,26-pentamethyl-4,8,19,23,29-pentaoxaoctacyclo(13.13.1.01,13.03,7.03,10.016,26.017,24.018,22)nonacosane-5,14,20-trione, (1S,3R,7R,10S,12S,13R,15S,16S,17S,18S,21R,22S,24R,25S,26S)-12,15,25-trihydroxy-9,9,21,24,26-pentamethyl-4,8,19,23,29-pentaoxaoctacyclo[13.13.1.01,13.03,7.03,10.016,26.017,24.018,22]nonacosane-5,14,20-trione, CHEMBL1215351 |
|---|---|
| Topological Polar Surface Area | 158.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (1S,3R,7R,10S,12S,13R,15S,16S,17S,18S,21R,22S,24R,25S,26S)-12,15,25-trihydroxy-9,9,21,24,26-pentamethyl-4,8,19,23,29-pentaoxaoctacyclo[13.13.1.01,13.03,7.03,10.016,26.017,24.018,22]nonacosane-5,14,20-trione |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Molecular Formula | C29H38O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KLEFSWRGNXXFGS-DFLOIKATSA-N |
| Fcsp3 | 0.896551724137931 |
| Logs | -4.163 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.313 |
| Compound Name | Schisandilactone B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 562.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 562.241 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 562.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1580944000000017 |
| Inchi | InChI=1S/C29H38O11/c1-11-18-19(36-22(11)33)17-20-25(4,23(34)26(17,5)39-18)6-7-27-10-28-13(24(2,3)37-14(28)9-15(31)38-28)8-12(30)16(27)21(32)29(20,35)40-27/h11-14,16-20,23,30,34-35H,6-10H2,1-5H3/t11-,12+,13+,14-,16+,17-,18+,19+,20+,23+,25+,26-,27+,28-,29+/m1/s1 |
| Smiles | C[C@@H]1[C@H]2[C@H]([C@@H]3[C@H]4[C@](CC[C@]56C[C@@]78[C@@H](C[C@@H]([C@H]5C(=O)[C@]4(O6)O)O)C(O[C@@H]7CC(=O)O8)(C)C)([C@@H]([C@@]3(O2)C)O)C)OC1=O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Propinqua (Plant) Rel Props:Source_db:cmaup_ingredients