Costaclavine
PubChem CID: 160462
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| Compound Synonyms | Costaclavin, Costaclavine, Epicostaclavin, 436-41-9, GLS7Y869AV, Pyroclavin, 6,8-Dimethylergoline, (+)-COSTACLAVINE, DTXSID90963054, (6aR,9R,10aS)-7,9-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline, 10.BETA.-ERGOLINE, 6,8.BETA.-DIMETHYL-, (8.BETA.,10.BETA.)-6,8-DIMETHYLERGOLINE, 6,8a-Dimethylergoline, Costaclavin, (8beta)-isomer, Costaclavin, (8alpha)-isomer, DTXCID101390825, 4,6-dimethyl-6,11-diazatetracyclo(7.6.1.02,7.012,16)hexadeca-1(16),9,12,14-tetraene, 4,6-dimethyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene, UNII-GLS7Y869AV, CHEBI:221707, 10BETA-ERGOLINE, 6,8BETA-DIMETHYL-, (8BETA,10BETA)-6,8-DIMETHYLERGOLINE, Ergoline, 6,8-dimethyl-, (8beta,10beta)-, Q16873909, ERGOLINE, 6,8-DIMETHYL-, (8.BETA.,10.BETA.)-, (6aR,9R,10aS)-7,9-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-g]quinoline |
|---|---|
| Topological Polar Surface Area | 19.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 329.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (6aR,9R,10aS)-7,9-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C16H20N2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VLMZMRDOMOGGFA-RIEGTJTDSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.703 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.349 |
| Compound Name | Costaclavine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 240.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 240.163 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 240.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.69097 |
| Inchi | InChI=1S/C16H20N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-5,8,10,13,15,17H,6-7,9H2,1-2H3/t10-,13+,15-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ricinus Communis (Plant) Rel Props:Source_db:cmaup_ingredients