Schisandilactone I
PubChem CID: 46918920
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| Compound Synonyms | Schisandilactone I, (1S,3R,7R,9R,10S,13R,15S,17R,18S,21R,22S,23R,25S,29S)-23-hydroxy-9-(hydroxymethyl)-9,18,23,25-tetramethyl-4,8,16,20,28-pentaoxaoctacyclo(13.12.1.115,22.01,13.03,7.03,10.017,21.025,29)nonacosane-5,14,19,24-tetrone, (1S,3R,7R,9R,10S,13R,15S,17R,18S,21R,22S,23R,25S,29S)-23-hydroxy-9-(hydroxymethyl)-9,18,23,25-tetramethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacosane-5,14,19,24-tetrone, CHEMBL1215358 |
|---|---|
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (1S,3R,7R,9R,10S,13R,15S,17R,18S,21R,22S,23R,25S,29S)-23-hydroxy-9-(hydroxymethyl)-9,18,23,25-tetramethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacosane-5,14,19,24-tetrone |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Molecular Formula | C29H36O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YWQNGIMMYQGSJD-RXRFRGKASA-N |
| Fcsp3 | 0.8620689655172413 |
| Logs | -4.41 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.886 |
| Compound Name | Schisandilactone I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 560.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 560.226 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 560.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.098495200000002 |
| Inchi | InChI=1S/C29H36O11/c1-12-18-19(36-22(12)33)17-20-24(2,23(34)26(17,4)35)7-8-27-10-28-14(6-5-13(27)21(32)29(20,39-18)40-27)25(3,11-30)37-15(28)9-16(31)38-28/h12-15,17-20,30,35H,5-11H2,1-4H3/t12-,13-,14-,15+,17+,18+,19+,20-,24-,25-,26+,27-,28+,29-/m0/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](CC[C@H]5C(=O)[C@@]4(O2)O6)[C@](O[C@@H]7CC(=O)O8)(C)CO)(C(=O)[C@]3(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