acinospesigenin-A
PubChem CID: 44559662
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| Compound Synonyms | acinospesigenin-A, CHEMBL447215 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (4aS,6aR,6bR,8aR,9R,10S,12aS,13R,14aS,14bS)-10-acetyloxy-13-hydroxy-9-(hydroxymethyl)-2,2,6b,9,12a-pentamethyl-3,4,5,6a,7,8,8a,10,11,12,13,14,14a,14b-tetradecahydro-1H-picene-4a-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 5.3 |
| Molecular Formula | C31H48O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UBYVKXNFWPRJKV-GBKUJUIFSA-N |
| Fcsp3 | 0.8709677419354839 |
| Logs | -4.2 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.391 |
| Compound Name | acinospesigenin-A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 516.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 516.345 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 516.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.1123578000000025 |
| Inchi | InChI=1S/C31H48O6/c1-18(33)37-24-9-11-29(5)23(30(24,6)17-32)8-10-28(4)20-7-12-31(26(35)36)14-13-27(2,3)16-21(31)19(20)15-22(34)25(28)29/h7,19,21-25,32,34H,8-17H2,1-6H3,(H,35,36)/t19-,21+,22-,23-,24+,25+,28+,29+,30+,31-/m1/s1 |
| Smiles | CC(=O)O[C@H]1CC[C@]2([C@H]([C@]1(C)CO)CC[C@@]3([C@@H]2[C@@H](C[C@@H]4C3=CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phytolacca Acinosa (Plant) Rel Props:Source_db:cmaup_ingredients