Arisanlactone B
PubChem CID: 49799343
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| Compound Synonyms | ARISANLACTONE B, CHEMBL1171809 |
|---|---|
| Topological Polar Surface Area | 175.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1390.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (1S,3R,7R,10S,12S,13R,15S,17S,18R,21R,22S,23R,25S,29S)-7,12,18-trihydroxy-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 | -0.5 |
| Molecular Formula | C30H38O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AZJCWYJWWDUDMB-VZYFBGLHSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.208 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.131 |
| Compound Name | Arisanlactone B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 590.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 590.236 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 590.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.161656400000002 |
| Inchi | InChI=1S/C30H38O12/c1-12-16-18-21(25(5,36)22(35)38-18)40-30-20(34)17-13(31)9-14-23(2,3)41-29(37)10-15(32)39-28(14,29)11-27(17,42-30)8-7-24(4,19(12)33)26(16,30)6/h12-14,16-18,21,31,36-37H,7-11H2,1-6H3/t12-,13+,14+,16-,17+,18-,21+,24-,25-,26+,27+,28-,29-,30-/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2[C@@H]3[C@@H]([C@@](C(=O)O3)(C)O)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