Isoscoparin D
PubChem CID: 25208913
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| Compound Synonyms | Isoscoparin D, (1'R,2S,2'R,4'R,9'R,10'S,12'R,13'S,16'R)-2',12',16'-trihydroxy-5',5',9'-trimethylspiro(oxirane-2,14'-tetracyclo(11.2.1.01,10.04,9)hexadecane)-11',15'-dione, (1'R,2S,2'R,4'R,9'R,10'S,12'R,13'S,16'R)-2',12',16'-trihydroxy-5',5',9'-trimethylspiro[oxirane-2,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-11',15'-dione, CHEMBL562598, 1097647-27-2 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 717.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1'R,2S,2'R,4'R,9'R,10'S,12'R,13'S,16'R)-2',12',16'-trihydroxy-5',5',9'-trimethylspiro[oxirane-2,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-11',15'-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C20H28O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JLPIBPUFZAMVBA-SBUCAMQKSA-N |
| Fcsp3 | 0.9 |
| Logs | -2.8 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.779 |
| Compound Name | Isoscoparin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 364.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 364.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.540515600000001 |
| Inchi | InChI=1S/C20H28O6/c1-17(2)5-4-6-18(3)9(17)7-10(21)20-14(18)13(23)12(22)11(15(20)24)19(8-26-19)16(20)25/h9-12,14-15,21-22,24H,4-8H2,1-3H3/t9-,10-,11-,12-,14+,15-,18-,19-,20+/m1/s1 |
| Smiles | C[C@@]12CCCC([C@H]1C[C@H]([C@]34[C@H]2C(=O)[C@@H]([C@H]([C@H]3O)[C@@]5(C4=O)CO5)O)O)(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Scoparius (Plant) Rel Props:Source_db:cmaup_ingredients