Alkaloid A
PubChem CID: 5372257
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| Compound Synonyms | Alkaloid A, [1R-(1.alpha.,7a.beta.)]-[1-((Z)-2-Methyl-1-oxobut-2-enyloxy)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl ester of (Z)-2-hydroxymethylbut-2-enoic acid, GOENJWUGVSLZDQ-JBWWEBJPSA-N, 2-Butenoic acid, 2-(hydroxymethyl)-, [2,3,5,7a-tetrahydro-1-[(2-methyl-1-oxo-2-butenyl)oxy]-1H-pyrrolizin-7-yl]methyl ester, [1R-[1.alpha.(Z),7(Z),7a.beta.]]-, (1-([(2Z)-2-Methyl-2-butenoyl]oxy)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl (2E)-2-(hydroxymethyl)-2-butenoate # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CC2CCCC2C1 |
| Np Classifier Class | Pyrrolizidine alkaloids |
| Deep Smiles | C/C=CC=O)OCCCNC5C=CC5))COC=O)/C=C/C))/CO))))))))))))))/C |
| Heavy Atom Count | 24.0 |
| Scaffold Graph Node Level | C1CC2CCCN2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 590.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H25NO5 |
| Scaffold Graph Node Bond Level | C1=CC2CCCN2C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GOENJWUGVSLZDQ-JBWWEBJPSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5555555555555556 |
| Logs | -1.601 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.236 |
| Synonyms | alkaloid a |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C(=O)OC, C/C=C(C)C(=O)OC, CC=C(C)C, CN(C)C, CO |
| Compound Name | Alkaloid A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 335.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 335.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 335.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.5254800000000004 |
| Inchi | InChI=1S/C18H25NO5/c1-4-12(3)17(21)24-15-7-9-19-8-6-14(16(15)19)11-23-18(22)13(5-2)10-20/h4-6,15-16,20H,7-11H2,1-3H3/b12-4-,13-5+ |
| Smiles | C/C=C(/C)\C(=O)OC1CCN2C1C(=CC2)COC(=O)/C(=C/C)/CO |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
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