Adonifoline
PubChem CID: 15736564
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| Compound Synonyms | Adonifoline, 115712-88-4, (+)-Adonifoline, (1R,20R)-4-hydroxy-5,10-dimethyl-2,6,9,12-tetraoxa-17-azapentacyclo[12.5.1.14,8.08,10.017,20]henicos-14-ene-3,11-dione, (1R,20R)-4-hydroxy-5,10-dimethyl-2,6,9,12-tetraoxa-17-azapentacyclo(12.5.1.14,8.08,10.017,20)henicos-14-ene-3,11-dione, HY-N1918, AKOS040760047, FS-6726, CS-0018229, (1R,20R)-4-hydroxy-5,10-dimethyl-2,6,9,12-tetraoxa-17-azapentacyclo[12.5.1.1?,?.0?,(1)?.0(1)?,(2)?]henicos-14-ene-3,11-dione |
|---|---|
| Topological Polar Surface Area | 97.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 722.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,20R)-4-hydroxy-5,10-dimethyl-2,6,9,12-tetraoxa-17-azapentacyclo[12.5.1.14,8.08,10.017,20]henicos-14-ene-3,11-dione |
| Prediction Hob | 1.0 |
| Xlogp | -1.0 |
| Molecular Formula | C18H23NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MYOFCWPLRKBPJD-AQYQBICXSA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -2.132 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.515 |
| Compound Name | Adonifoline |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 365.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 365.147 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 365.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4816684000000002 |
| Inchi | InChI=1S/C18H23NO7/c1-10-18(22)8-17(9-24-10)16(2,26-17)14(20)23-7-11-3-5-19-6-4-12(13(11)19)25-15(18)21/h3,10,12-13,22H,4-9H2,1-2H3/t10?,12-,13-,16?,17?,18?/m1/s1 |
| Smiles | CC1C2(CC3(CO1)C(O3)(C(=O)OCC4=CCN5[C@H]4[C@@H](CC5)OC2=O)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Senecio Scandens (Plant) Rel Props:Source_db:cmaup_ingredients