Adenolin A
PubChem CID: 70698022
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| Compound Synonyms | Adenolin A, ((1S,2S,3R,5R,6S,8S,9S,10S,11R,12R)-3-acetyloxy-9,10-dihydroxy-6-(methoxymethyl)-12-methyl-7-oxo-17-oxapentacyclo(7.6.2.15,8.01,11.02,8)octadecan-12-yl)methyl acetate, [(1S,2S,3R,5R,6S,8S,9S,10S,11R,12R)-3-acetyloxy-9,10-dihydroxy-6-(methoxymethyl)-12-methyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate, CHEBI:67676, Q27136148, 146436-16-0 |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | DGVZXNNCLWTOAG-ILOGQNIYSA-N |
| Fcsp3 | 0.88 |
| Rotatable Bond Count | 7.0 |
| Heavy Atom Count | 34.0 |
| Compound Name | Adenolin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 480.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 480.236 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 905.0 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 480.5 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2S,3R,5R,6S,8S,9S,10S,11R,12R)-3-acetyloxy-9,10-dihydroxy-6-(methoxymethyl)-12-methyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -2.615734800000002 |
| Inchi | InChI=1S/C25H36O9/c1-13(26)32-11-22(3)6-5-7-23-12-33-25(30,21(29)19(22)23)24-9-15(16(10-31-4)20(24)28)8-17(18(23)24)34-14(2)27/h15-19,21,29-30H,5-12H2,1-4H3/t15-,16+,17+,18-,19+,21-,22-,23+,24-,25+/m0/s1 |
| Smiles | CC(=O)OC[C@@]1(CCC[C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2[C@@H](C[C@@H](C4)[C@H](C5=O)COC)OC(=O)C)(OC3)O)O)C |
| Xlogp | 0.4 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C25H36O9 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Adenolomus (Plant) Rel Props:Source_db:cmaup_ingredients