Rabdosichuanin A
PubChem CID: 14707331
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| Compound Synonyms | Rabdosichuanin A, CHEBI:70384, Q27138723, [(1S,1'S,3'R,5S,6S,7S,9S,10R)-3'-formyl-7-hydroxy-4',4',10-trimethyl-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-yl] acetate |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 773.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,1'S,3'R,5S,6S,7S,9S,10R)-3'-formyl-7-hydroxy-4',4',10-trimethyl-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C22H30O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FOZIRCRTSCHOHT-TUXYLBHMSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -3.867 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.458 |
| Compound Name | Rabdosichuanin A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 406.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 406.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.151245000000001 |
| Inchi | InChI=1S/C22H30O7/c1-11-13-7-14(25)17-21(8-13,18(11)26)19(27)28-10-22(17)15(9-23)20(3,4)6-5-16(22)29-12(2)24/h9,11,13-17,25H,5-8,10H2,1-4H3/t11-,13-,14+,15-,16+,17-,21+,22+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2C[C@@H]([C@@H]3[C@@](C2)(C1=O)C(=O)OC[C@]34[C@H](CCC([C@H]4C=O)(C)C)OC(=O)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Eriocalyx (Plant) Rel Props:Source_db:cmaup_ingredients