Ginkgolide M
PubChem CID: 71450923
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| Compound Synonyms | CHEMBL2113267, Ginkgolide M, BDBM50411311 |
|---|---|
| Topological Polar Surface Area | 149.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 910.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,6R,8S,9R,11R,12R,13R,16S,17S)-8-tert-butyl-6,9,12-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione |
| Prediction Hob | 1.0 |
| Target Id | NPT426, NPT4324 |
| Xlogp | -0.3 |
| Molecular Formula | C20H24O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KDKROYXEHCYLJQ-DDQXZYLESA-N |
| Fcsp3 | 0.85 |
| Logs | -3.946 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.331 |
| Compound Name | Ginkgolide M |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 424.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.137 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 424.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2162924000000013 |
| Inchi | InChI=1S/C20H24O10/c1-5-6-8(27-13(5)24)10(22)19-12-7(21)9(17(2,3)4)18(19)11(23)14(25)29-16(18)30-20(6,19)15(26)28-12/h5-12,16,21-23H,1-4H3/t5-,6-,7+,8+,9-,10-,11-,12?,16?,18?,19+,20+/m0/s1 |
| Smiles | C[C@H]1[C@H]2[C@H]([C@@H]([C@@]34[C@]25C(=O)OC3[C@@H]([C@H](C46[C@H](C(=O)OC6O5)O)C(C)(C)C)O)O)OC1=O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ginkgo Biloba (Plant) Rel Props:Source_db:cmaup_ingredients