Ergoline
PubChem CID: 6857537
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| Compound Synonyms | Ergoline, Ergoline I, Ergolines, 478-88-6, D5RC6H62GW, UNII-D5RC6H62GW, (6aR,10aR)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline, CHEBI:38484, (6AR-TRANS)-4,6,6A,7,8,9,10,10A-OCTAHYDROINDOLO(4,3-FG)QUINOLINE, DTXSID00963944, (6aR,10aR)-4,6,6a,7,8,9,10,10a-octahydroindolo(4,3-fg)quinoline, (6aR-trans)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline, (2R,7R)-6,11-diazatetracyclo(7.6.1.0(2,7).0(12,16))hexadeca-1(16),9,12,14-tetraene, (2R,7R)-6,11-diazatetracyclo[7.6.1.0(2,7).0(12,16)]hexadeca-1(16),9,12,14-tetraene, SCHEMBL34241, RHGUXDUPXYFCTE-ZWNOBZJWSA-N, DTXCID001391668, Q424432 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 27.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCC3CCCC2C31 |
| Np Classifier Class | Ergot alkaloids |
| Deep Smiles | CCN[C@H][C@H]C6)cccccc6cC%10)c[nH]5 |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Quinolines and derivatives |
| Scaffold Graph Node Level | C1CNC2CC3CNC4CCCC(C2C1)C34 |
| Classyfire Subclass | Indoloquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 278.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (6aR,10aR)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H16N2 |
| Scaffold Graph Node Bond Level | c1cc2c3c(c[nH]c3c1)CC1NCCCC21 |
| Inchi Key | RHGUXDUPXYFCTE-ZWNOBZJWSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | ergoline |
| Esol Class | Soluble |
| Functional Groups | CNC, c[nH]c |
| Compound Name | Ergoline |
| Exact Mass | 212.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 212.131 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 212.29 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H16N2/c1-3-11-10-4-2-6-15-13(10)7-9-8-16-12(5-1)14(9)11/h1,3,5,8,10,13,15-16H,2,4,6-7H2/t10-,13-/m1/s1 |
| Smiles | C1C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)NC1 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
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