Maoesin A
PubChem CID: 50901147
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| Compound Synonyms | Maoesin A, ((1S,4S,6R,8S,9R,10R,13R,16S,17S)-8-hydroxy-17-(hydroxymethyl)-10-methyl-3-methylidene-2,15-dioxo-7,14-dioxapentacyclo(7.6.2.11,4.06,16.013,17)octadecan-10-yl)methyl acetate, [(1S,4S,6R,8S,9R,10R,13R,16S,17S)-8-hydroxy-17-(hydroxymethyl)-10-methyl-3-methylidene-2,15-dioxo-7,14-dioxapentacyclo[7.6.2.11,4.06,16.013,17]octadecan-10-yl]methyl acetate, CHEMBL1641891 |
|---|---|
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 852.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,4S,6R,8S,9R,10R,13R,16S,17S)-8-hydroxy-17-(hydroxymethyl)-10-methyl-3-methylidene-2,15-dioxo-7,14-dioxapentacyclo[7.6.2.11,4.06,16.013,17]octadecan-10-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C22H28O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DESAYGPOWNGKKW-BYVPKLCVSA-N |
| Fcsp3 | 0.7727272727272727 |
| Logs | -3.528 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.018 |
| Compound Name | Maoesin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 420.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 420.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6994396000000016 |
| Inchi | InChI=1S/C22H28O8/c1-10-12-6-13-15-21(7-12,17(10)25)19(27)30-14-4-5-20(3,9-28-11(2)24)16(18(26)29-13)22(14,15)8-23/h12-16,18,23,26H,1,4-9H2,2-3H3/t12-,13-,14-,15-,16-,18+,20+,21+,22+/m1/s1 |
| Smiles | CC(=O)OC[C@@]1(CC[C@@H]2[C@@]3([C@@H]1[C@H](O[C@H]4[C@@H]3[C@]5(C[C@@H](C4)C(=C)C5=O)C(=O)O2)O)CO)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Eriocalyx (Plant) Rel Props:Source_db:cmaup_ingredients