Schisandilactone E
PubChem CID: 46918830
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| Compound Synonyms | Schisandilactone E, (1R,3R,7R,9R,10S,13R,14R,15S,16S,17S,18R,20R)-14,15,18-trihydroxy-9-(hydroxymethyl)-9,18,20-trimethyl-17-((2S)-4-methyl-5-oxo-2H-furan-2-yl)-4,8,23-trioxahexacyclo(13.7.1.01,13.03,7.03,10.016,20)tricosane-5,19,21-trione, (1R,3R,7R,9R,10S,13R,14R,15S,16S,17S,18R,20R)-14,15,18-trihydroxy-9-(hydroxymethyl)-9,18,20-trimethyl-17-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]-4,8,23-trioxahexacyclo[13.7.1.01,13.03,7.03,10.016,20]tricosane-5,19,21-trione, CHEMBL1215354 |
|---|---|
| Topological Polar Surface Area | 186.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1330.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (1R,3R,7R,9R,10S,13R,14R,15S,16S,17S,18R,20R)-14,15,18-trihydroxy-9-(hydroxymethyl)-9,18,20-trimethyl-17-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]-4,8,23-trioxahexacyclo[13.7.1.01,13.03,7.03,10.016,20]tricosane-5,19,21-trione |
| Prediction Hob | 0.0 |
| Xlogp | -1.4 |
| Molecular Formula | C29H36O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WCKMMTKBFVRBSL-OOMVBABASA-N |
| Fcsp3 | 0.7931034482758621 |
| Logs | -3.556 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.091 |
| Compound Name | Schisandilactone E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 576.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 576.221 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 576.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4260890000000015 |
| Inchi | InChI=1S/C29H36O12/c1-12-7-14(38-22(12)34)19-20-25(3,23(35)26(19,4)36)16(31)9-27-10-28-15(6-5-13(27)21(33)29(20,37)41-27)24(2,11-30)39-17(28)8-18(32)40-28/h7,13-15,17,19-21,30,33,36-37H,5-6,8-11H2,1-4H3/t13-,14+,15+,17-,19-,20+,21-,24+,25+,26-,27+,28-,29+/m1/s1 |
| Smiles | CC1=C[C@H](OC1=O)[C@@H]2[C@H]3[C@](C(=O)C[C@]45C[C@@]67[C@@H](CC[C@@H]4[C@H]([C@]3(O5)O)O)[C@](O[C@@H]6CC(=O)O7)(C)CO)(C(=O)[C@]2(C)O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Propinqua (Plant) Rel Props:Source_db:cmaup_ingredients