Elymoclavine
PubChem CID: 440904
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| Compound Synonyms | ELYMOCLAVINE, 548-43-6, Elymoclavin, Elimoclavin, 8,9-Didehydro-6-methylergoline-8-methanol, UNII-5LR46DLO0D, 5LR46DLO0D, EINECS 208-948-9, ELYMOCLAVINE [MI], NSC 109431, BRN 0030650, 4-23-00-02716 (Beilstein Handbook Reference), [(6aR,10aR)-7-methyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanol, NSC-109431, ergoline-8-methanol, elymoklavine, Ergoline-8-methanol, 8,9-didehydro-6-methyl-, ((6aR,10aR)-7-Methyl-4,6,6a,7,8,10a-hexahydroindolo[4,3-fg]quinolin-9-yl)methanol, Spectrum5_001634, (7-Methyl-4,6,6a,7,8,10a-hexahydroindolo(4,3-fg)quinolin-9-yl)-methanol, (7-Methyl-4,6,6a,7,8,10a-hexahydroindolo[4,3-fg]quinolin-9-yl)-methanol, ((6aR,10aR)-7-methyl-6,6a,8,10a-tetrahydro-4H-indolo(4,3-fg)quinolin-9-yl)methanol, (6-methyl-6,11-diazatetracyclo(7.6.1.02,7.012,16)hexadeca-1(16),3,9,12,14-pentaen-4-yl)methanol, {6-methyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),3,9,12,14-pentaen-4-yl}methanol, 8,9-Didehydro-6-methylergoline-8-methanol, NSC 109431, D-8,9-Didehydro-6-methylergoline-8-methanol, , SCHEMBL183704, SPECTRUM1800052, CHEBI:4777, CHEMBL3706997, DTXSID70970145, ((6aR,10aR)-7-methyl-6,6a,8,10a-tetrahydro-4H-indolo(4,3-fg)quinoline-9-yl)methanol, [(6aR,10aR)-7-methyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinoline-9-yl]methanol, DAVNRFCJMIONPO-UKRRQHHQSA-N, FE30659, NS00043392, C06068, Methanol, (8,9-didehydro-6-methylergolin-8-yl)-, Q5368476, [(2R,7R)-6-methyl-6,11-diazatetracyclo[7.6.1.0?,?.0??,??]hexadeca-1(16),3,9,12,14-pentaen-4-yl]methanol, 208-948-9 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 39.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCC3CCCC2C31 |
| Np Classifier Class | Ergot alkaloids |
| Deep Smiles | OCC=C[C@H][C@H]NC6)C))Cccc6cccc6[nH]c9 |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Ergoline and derivatives |
| Scaffold Graph Node Level | C1CNC2CC3CNC4CCCC(C2C1)C34 |
| Classyfire Subclass | Clavines and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 394.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(6aR,10aR)-7-methyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanol |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H18N2O |
| Scaffold Graph Node Bond Level | C1=CC2c3cccc4[nH]cc(c34)CC2NC1 |
| Inchi Key | DAVNRFCJMIONPO-UKRRQHHQSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | elymoclavine |
| Esol Class | Soluble |
| Functional Groups | CC(C)=CC, CN(C)C, CO, c[nH]c |
| Compound Name | Elymoclavine |
| Exact Mass | 254.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 254.142 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 254.33 |
| 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/C16H18N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,13,15,17,19H,6,8-9H2,1H3/t13-,15-/m1/s1 |
| Smiles | CN1CC(=C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CO |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
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