Festuclavine
PubChem CID: 332915
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| Compound Synonyms | Festuclavine, Festuclavin, 6,8-beta-Dimethylergoline, 569-26-6, D-6,8-Dimethylergoline-I, (8-beta)-6,8-Dimethylergoline, (8beta)-6,8-dimethylergoline, 88ZK48D2QG, CCRIS 6640, Ergoline, 6,8-beta-dimethyl-, CHEBI:65035, (-)-FESTUCLAVINE, NSC 332446, NSC-332446, BRN 0087764, CHEMBL13866, Ergoline, 6,8beta-dimethyl-, Ergoline, 6,8.beta.-dimethyl-, DTXSID00205432, 4-23-00-01417 (Beilstein Handbook Reference), 6,8.BETA.-DIMETHYLERGOLINE, Ergoline, 6,8-dimethyl-, (8beta)-, 6,8-Dimethylergoline, Ergoline, 6,8-dimethyl-, (8-beta)-, (8.BETA.)-6,8-DIMETHYLERGOLINE, Ergoline, 6,8-dimethyl-, (8.beta.)-, Pyroclavin, (6aR,9R,10aR)-7,9-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline, 6,8a-Dimethylergoline, Costaclavin, (8beta)-isomer, ENO1, Costaclavin, (8alpha)-isomer, DTXCID101390825, (6aR,9R,10aR)-7,9-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo(4,3-fg)quinoline, 6,8-b-Dimethylergoline, 6,8beta-dimethylergoline, (2R,4R,7R)-4,6-dimethyl-6,11-diazatetracyclo(7.6.1.02,7.012,16)hexadeca-1(16),9,12,14-tetraen-6-ium, (2R,4R,7R)-4,6-dimethyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraen-6-ium, Ergoline,8.beta.-dimethyl-, UNII-88ZK48D2QG, (8-b)-6,8-Dimethylergoline, SCHEMBL4506789, 7,9-Dimethyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-fg]quinoline, DTXCID00127923, Ergoline, 6,8beta-dimethyl-(8CI), BDBM50016489, NSC332446, Ergoline,8-dimethyl-, (8.beta.)-, Ergoline, 6,8-dimethyl-, (8beta)-(9CI), Ergoline, 6,8-dimethyl-, (8-beta)-(9CI), C20408, Q15113508, (6aR,9R,10aR)-7,9-Dimethyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-fg]quinoline |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 19.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCC3CCCC2C31 |
| Np Classifier Class | Ergot alkaloids |
| Deep Smiles | C[C@H]CNC)[C@H][C@H]C6)cccccc6cC%10)c[nH]5 |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Ergoline and derivatives |
| Scaffold Graph Node Level | C1CNC2CC3CNC4CCCC(C2C1)C34 |
| Classyfire Subclass | Clavines and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 329.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | P20288, P28565, P14842, P43140, P22909, P18901, P61169, P19327 |
| Iupac Name | (6aR,9R,10aR)-7,9-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H20N2 |
| Scaffold Graph Node Bond Level | c1cc2c3c(c[nH]c3c1)CC1NCCCC21 |
| Inchi Key | VLMZMRDOMOGGFA-WDBKCZKBSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | festuclavine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, c[nH]c |
| Compound Name | Festuclavine |
| Exact Mass | 240.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 240.163 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 240.34 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| 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 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Argyreia Nervosa (Plant) Rel Props:Reference:ISBN:9788172361150