Songaricalarin B
PubChem CID: 71719446
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| Compound Synonyms | Songaricalarin B, ((1S,2S,3aR,5S,6R,7S,7aS)-2-acetyloxy-1-((1S)-1-acetyloxyethyl)-6-hydroxy-4-methylidene-7-((2S)-2-methyloxiran-2-yl)-1,2,3,3a,5,6,7,7a-octahydroinden-5-yl) (E)-3-methylpent-2-enoate, [(1S,2S,3aR,5S,6R,7S,7aS)-2-acetyloxy-1-[(1S)-1-acetyloxyethyl]-6-hydroxy-4-methylidene-7-[(2S)-2-methyloxiran-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-5-yl] (E)-3-methylpent-2-enoate, CHEMBL2334362 |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 847.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(1S,2S,3aR,5S,6R,7S,7aS)-2-acetyloxy-1-[(1S)-1-acetyloxyethyl]-6-hydroxy-4-methylidene-7-[(2S)-2-methyloxiran-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-5-yl] (E)-3-methylpent-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C25H36O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QDBZIKDKBOCSPO-QFKYJAFMSA-N |
| Fcsp3 | 0.72 |
| Logs | -4.317 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.275 |
| Compound Name | Songaricalarin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 464.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.241 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 464.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.6730410000000013 |
| Inchi | InChI=1S/C25H36O8/c1-8-12(2)9-19(28)33-24-13(3)17-10-18(32-16(6)27)20(14(4)31-15(5)26)21(17)22(23(24)29)25(7)11-30-25/h9,14,17-18,20-24,29H,3,8,10-11H2,1-2,4-7H3/b12-9+/t14-,17-,18-,20-,21-,22-,23+,24-,25+/m0/s1 |
| Smiles | CC/C(=C/C(=O)O[C@@H]1[C@@H]([C@H]([C@H]2[C@H](C1=C)C[C@@H]([C@@H]2[C@H](C)OC(=O)C)OC(=O)C)[C@]3(CO3)C)O)/C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ligularia Songarica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all