Ergometrinine
PubChem CID: 5486180
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| Compound Synonyms | Ergometrinine, Ergometrinin, Ergonovinine, Ergobasinin, Ergobasinine, Isoergometrine, 479-00-5, UNII-5EXN22NGMW, 5EXN22NGMW, BRN 0094900, D-lysergic acid D-propanolamide, (6aR,9S)-N-[(2S)-1-hydroxypropan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide, ERGOMETRININE [MI], DTXSID90893241, 4-25-00-00950 (Beilstein Handbook Reference), 9,10-Didehydro-N-((S)-2-hydroxy-1-methylethyl)-6-methylergoline-8-alpha-carboxamide, Ergoline-8-alpha-carboxamide, 9,10-didehydro-N-((S)-2-hydroxy-1-methylethyl)-6-methyl-, (8.ALPHA.)-9,10-DIDEHYDRO-N-((1S)-2-HYDROXY-1-METHYLETHYL)-6-METHYLERGOLINE-8-CARBOXAMIDE, ERGOLINE-8-CARBOXAMIDE, 9,10-DIDEHYDRO-N-((1S)-2-HYDROXY-1-METHYLETHYL)-6-METHYL-, (8.ALPHA.)-, (4S,7R)-N-((2S)-1-Hydroxypropan-2-yl)-6-methyl-6,11-diazatetracyclo(7.6.1.0,.0,)hexadeca-1(16),2,9,12,14-pentaene-4-carboximidate, (4S,7R)-N-[(2S)-1-Hydroxypropan-2-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0,.0,]hexadeca-1(16),2,9,12,14-pentaene-4-carboximidate, (6aR,9S)-N-((2S)-1-hydroxypropan-2-yl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo(4,3-fg)quinoline-9-carboxamide, Ergonovinine, Ergobasinine, SCHEMBL918411, CHEMBL1555758, CHEBI:221611, DTXCID701323175, TNP00144, Ergometrinine dried down 25 microg/mL, NCGC00017253-01, NS00094894, ERGOMETRINE MALEATE IMPURITY F [EP IMPURITY], Q15633935, (8alpha)-N-[(2S)-1-hydroxypropan-2-yl]-6-methyl-9,10-didehydroergoline-8-carboxamide, (6aR,9S)-N-[(2S)-1-hydroxypropan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-g]quinoline-9-carboxamide, (6aR,9S)-N-[(S)-1-hydroxypropan-2-yl]-7-methyl- 4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinoline-9-carboxamide, (8ALPHA)-9,10-DIDEHYDRO-N-((1S)-2-HYDROXY-1-METHYLETHYL)-6-METHYLERGOLINE-8-CARBOXAMIDE, ERGOLINE-8-CARBOXAMIDE, 9,10-DIDEHYDRO-N-((1S)-2-HYDROXY-1-METHYLETHYL)-6-METHYL-, (8ALPHA)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 68.4 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCC3CCCC2C31 |
| Np Classifier Class | Ergot alkaloids |
| Deep Smiles | OC[C@@H]NC=O)[C@@H]CNC)[C@H]C=C6)cccccc6cC%10)c[nH]5))))))))))))))))C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Ergoline and derivatives |
| Scaffold Graph Node Level | C1CNC2CC3CNC4CCCC(C2C1)C34 |
| Classyfire Subclass | Lysergic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 535.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (6aR,9S)-N-[(2S)-1-hydroxypropan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H23N3O2 |
| Scaffold Graph Node Bond Level | C1=C2c3cccc4[nH]cc(c34)CC2NCC1 |
| Inchi Key | WVVSZNPYNCNODU-PLQHRBFRSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | ergometrinine, ergonovinine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, CNC(C)=O, CO, cC(C)=CC, c[nH]c |
| Compound Name | Ergometrinine |
| Exact Mass | 325.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 325.179 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 325.4 |
| 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/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/t11-,13-,17+/m0/s1 |
| Smiles | C[C@@H](CO)NC(=O)[C@@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=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 - 2. Outgoing r'ship
FOUND_INto/from Cynodon Dactylon (Plant) Rel Props:Reference:ISBN:9788171360536 - 3. Outgoing r'ship
FOUND_INto/from Ipomoea Nil (Plant) Rel Props:Reference:ISBN:9788172361150 - 4. Outgoing r'ship
FOUND_INto/from Turbina Corymbosa (Plant) Rel Props:Reference:ISBN:9780387706375