Vallesiachotamine
PubChem CID: 5384527
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| Compound Synonyms | Vallesiachotamine, 5523-37-5, methyl (2S,12bS)-2-[(E)-1-oxobut-2-en-2-yl]-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate, (15S,16E)-16,17,20,21-Tetradehydro-16-formyl-18,19-secoyohimban-19-oic acid methyl ester, (2S,12betaS)-methyl 2-((1E)-1-formyl-1-propenyl)-1,2,6,7,12,12b-hexahydroindolo(2,3-alpha)quinolizine-3-carboxylic acid, (2S,12betaS)-methyl 2-[(1E)-1-formyl-1-propenyl]-1,2,6,7,12,12b-hexahydroindolo[2,3-alpha]quinolizine-3-carboxylic acid, methyl (2S,12bS)-2-((E)-1-oxobut-2-en-2-yl)-1,2,6,7,12,12b-hexahydroindolo(2,3-a)quinolizine-3-carboxylate, VALLESIACHOTAMINE K106, CHEMBL454571, SCHEMBL20943621, NSC338699, FS-7866, NSC-338699, (2S,12betaS)-methyl 2-[(1E)-1-formyl-1-propenyl]-1,2,6,7,12,12b-hexahydroindolo[2,3-alpha]quinolizine- 3-carboxylic acid |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 62.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1C3CCCCC3CCC21 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | COC=O)C=CNCCcc[C@@H]6C[C@H]%10/C=CC))/C=O))))))[nH]cc5cccc6 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1C2CCN2CCCCC12 |
| Classyfire Subclass | Pyridoindoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 641.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl (2S,12bS)-2-[(E)-1-oxobut-2-en-2-yl]-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H22N2O3 |
| Scaffold Graph Node Bond Level | C1=CN2CCc3c([nH]c4ccccc34)C2CC1 |
| Inchi Key | NTVLUSJWJRSPSM-JXSBNBLESA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | vallesiachotamine |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C=O, COC(=O)C(C)=CN(C)C, c[nH]c |
| Compound Name | Vallesiachotamine |
| Exact Mass | 350.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.163 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 350.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H22N2O3/c1-3-13(12-24)16-10-19-20-15(14-6-4-5-7-18(14)22-20)8-9-23(19)11-17(16)21(25)26-2/h3-7,11-12,16,19,22H,8-10H2,1-2H3/b13-3-/t16-,19-/m0/s1 |
| Smiles | C/C=C(/C=O)\[C@@H]1C[C@H]2C3=C(CCN2C=C1C(=O)OC)C4=CC=CC=C4N3 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
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