Schindilactone E
PubChem CID: 49799383
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| Compound Synonyms | Schindilactone E, CHEMBL1171985 |
|---|---|
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1340.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (1S,3R,7R,10S,12S,13R,15S,17R,18S,21R,22S,23R,25S,29S)-7,12-dihydroxy-9,9,18,23,25,29-hexamethyl-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 | 0.4 |
| Molecular Formula | C30H38O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AQMGMOINJHLIQR-WPRAQEIRSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.156 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.576 |
| Compound Name | Schindilactone E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 574.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 574.241 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 574.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6546626000000018 |
| Inchi | InChI=1S/C30H38O11/c1-12-17-20-19(13(2)23(35)37-20)39-30-22(34)18-14(31)9-15-24(3,4)40-29(36)10-16(32)38-28(15,29)11-27(18,41-30)8-7-25(5,21(12)33)26(17,30)6/h12-15,17-20,31,36H,7-11H2,1-6H3/t12-,13+,14+,15+,17-,18+,19-,20-,25-,26+,27+,28-,29-,30-/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2[C@@H]3[C@@H]([C@@H](C(=O)O3)C)O[C@@]45[C@@]2([C@@](C1=O)(CC[C@]6(O4)C[C@@]78[C@@H](C[C@@H]([C@H]6C5=O)O)C(O[C@@]7(CC(=O)O8)O)(C)C)C)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Arisanensis (Plant) Rel Props:Source_db:cmaup_ingredients