(+)-Thermopsine
PubChem CID: 682648
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| Compound Synonyms | (+)-Thermopsine, Hexalupine, Hexalupin, 53584-33-1, DTXSID30201801, 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-, (7S-(7a,7aalpha,14alpha))-, (1S,9S,10R)-7,15-diazatetracyclo(7.7.1.02,7.010,15)heptadeca-2,4-dien-6-one, (1S,9S,10R)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one, SCHEMBL177724, CHEMBL1454284, DTXCID20124292, TNP00327, NCGC00017377-01 |
|---|---|
| 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 | 3.0 |
| Iupac Name | (1S,9S,10R)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one |
| Prediction Hob | 1.0 |
| Target Id | NPT213, NPT149, NPT110 |
| Xlogp | 1.6 |
| Molecular Formula | C15H20N2O |
| Prediction Swissadme | 0.0 |
| Inchi Key | FQEQMASDZFXSJI-RWMBFGLXSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -1.394 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.689 |
| Compound Name | (+)-Thermopsine |
| 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 | -3.2773118666666665 |
| 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+/m0/s1 |
| Smiles | C1CCN2C[C@@H]3C[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 Melilotus Messanensis (Plant) Rel Props:Source_db:cmaup_ingredients