Schisandilactone A
PubChem CID: 46918729
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| Compound Synonyms | SCHISANDILACTONE A, (1S,3R,7R,9R,10S,13S,15S,17S,22S,23R,25S,29R)-13,23-dihydroxy-9-(hydroxymethyl)-9,19,23,25-tetramethyl-4,8,16,21,28-pentaoxaoctacyclo(13.12.1.115,22.01,13.03,7.03,10.017,22.025,29)nonacos-18-ene-5,14,20,24-tetrone, (1S,3R,7R,9R,10S,13S,15S,17S,22S,23R,25S,29R)-13,23-dihydroxy-9-(hydroxymethyl)-9,19,23,25-tetramethyl-4,8,16,21,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,22.025,29]nonacos-18-ene-5,14,20,24-tetrone, CHEMBL1215350 |
|---|---|
| Topological Polar Surface Area | 175.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1410.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,3R,7R,9R,10S,13S,15S,17S,22S,23R,25S,29R)-13,23-dihydroxy-9-(hydroxymethyl)-9,19,23,25-tetramethyl-4,8,16,21,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,22.025,29]nonacos-18-ene-5,14,20,24-tetrone |
| Prediction Hob | 0.0 |
| Xlogp | -1.3 |
| Molecular Formula | C29H34O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ASWJDAOUCRGFEP-ZQUPJVRXSA-N |
| Fcsp3 | 0.7931034482758621 |
| Logs | -4.079 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.701 |
| Compound Name | Schisandilactone A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 574.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 574.205 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 574.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.529989800000001 |
| Inchi | InChI=1S/C29H34O12/c1-13-9-16-28(40-18(13)32)19-22(2,20(33)24(28,4)35)7-8-25-11-26-14(23(3,12-30)37-15(26)10-17(31)39-26)5-6-27(25,36)21(34)29(19,38-16)41-25/h9,14-16,19,30,35-36H,5-8,10-12H2,1-4H3/t14-,15+,16-,19+,22-,23-,24-,25-,26+,27+,28+,29-/m0/s1 |
| Smiles | CC1=C[C@H]2[C@]3([C@H]4[C@](CC[C@]56C[C@@]78[C@@H](CC[C@]5(C(=O)[C@@]4(O2)O6)O)[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