Maoesin D
PubChem CID: 50901151
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| Compound Synonyms | Maoesin D, CHEBI:70366, ((1R,2S,5S,8S,9R,10S,11S,12R,13S)-13-acetyloxy-9,10-dihydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo(7.6.2.15,8.01,11.02,8)octadec-3-en-12-yl)methyl acetate, [(1R,2S,5S,8S,9R,10S,11S,12R,13S)-13-acetyloxy-9,10-dihydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-3-en-12-yl]methyl acetate, CHEMBL1641877, Q27138706 |
|---|---|
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 956.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,2S,5S,8S,9R,10S,11S,12R,13S)-13-acetyloxy-9,10-dihydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-3-en-12-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C24H30O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FUWZKRPAEKGTSW-MIWKWXCYSA-N |
| Fcsp3 | 0.7083333333333334 |
| Logs | -3.776 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.948 |
| Compound Name | Maoesin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 446.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 446.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.719275200000001 |
| Inchi | InChI=1S/C24H30O8/c1-12-15-5-6-16-22-8-7-17(32-14(3)26)21(4,10-30-13(2)25)18(22)20(28)24(29,31-11-22)23(16,9-15)19(12)27/h5-6,15-18,20,28-29H,1,7-11H2,2-4H3/t15-,16+,17+,18-,20+,21-,22-,23+,24+/m1/s1 |
| Smiles | CC(=O)OC[C@@]1([C@H](CC[C@]23[C@@H]1[C@@H]([C@@]([C@]45[C@H]2C=C[C@H](C4)C(=C)C5=O)(OC3)O)O)OC(=O)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Eriocalyx (Plant) Rel Props:Source_db:cmaup_ingredients