Anagyrin
PubChem CID: 71056954
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| Compound Synonyms | ANAGYRINE, Anagyrin, 3,4,5,6-Tetradehydrospartein-2-one #, SCHEMBL14047482, FQEQMASDZFXSJI-XQQFMLRXSA-N, 7,14-Methano-4H,6H-dipyrido[1,2-a:1',2'-e][1,5]diazocin-4-one, 7,7a,8,9,10,11,13,14-octahydro-, [7R-(7.alpha.,7a.beta.,14.alpha.)]- |
|---|---|
| Topological Polar Surface Area | 23.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 440.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (9R,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C15H20N2O |
| Prediction Swissadme | 0.0 |
| Inchi Key | FQEQMASDZFXSJI-HDYSRYHKSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -1.398 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.775 |
| Compound Name | Anagyrin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 244.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 244.158 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 244.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2710622666666667 |
| Inchi | InChI=1S/C15H20N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h3,5-6,11-13H,1-2,4,7-10H2/t11?,12-,13+/m1/s1 |
| Smiles | C1CCN2CC3C[C@@H]([C@@H]2C1)CN4C3=CC=CC4=O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sophora Flavescens (Plant) Rel Props:Source_db:cmaup_ingredients