1alphaH,5alphaH-Tropane-3alpha,6beta,7beta-triol, 3-(2-methylcrotonate), (E)-
PubChem CID: 12312780
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| Compound Synonyms | Meteloidine, 526-13-6, Meteloidin, UNII-JN0S84O367, JN0S84O367, 1alphaH,5alphaH-Tropane-3alpha,6beta,7beta-triol, 3-(2-methylcrotonate), (E)-, 3-Tigloyloxy-6,7-dihydroxytropane, Teloidine, 3-tiglate, [(1R,5S,6S,7R)-6,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate, 6,7-Dihydroxy-3-tigloyloxytropane, 6,7-Dihydroxytropine 3-tiglic acid ester, METELOIDINE [MI], SCHEMBL673312, DTXSID901318120, 2-BUTENOIC ACID, 2-METHYL-, (1R,3-ENDO,5S,6S,7R)-6,7-DIHYDROXY-8-METHYL-8-AZABICYCLO(3.2.1)OCT-3-YL ESTER, (2E)-REL-, TIGLIC ACID, 3-ESTER WITH TELOIDINE, NS00094395 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 70.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC(C1)C2 |
| Np Classifier Class | Tropane alkaloids |
| Deep Smiles | C/C=C/C=O)OCC[C@@H][C@H][C@H][C@H]C7)N5C)))O))O)))))))C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Tropane alkaloids |
| Scaffold Graph Node Level | C1CC2CCC(C1)N2 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 350.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1S,5R,6R,7S)-6,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 0.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H21NO4 |
| Scaffold Graph Node Bond Level | C1CC2CCC(C1)N2 |
| Inchi Key | YZFJTFVPCWEPND-LTDHHRLMSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | meteloidine |
| Esol Class | Very soluble |
| Functional Groups | C/C=C(C)C(=O)OC, CN(C)C, CO |
| Compound Name | 1alphaH,5alphaH-Tropane-3alpha,6beta,7beta-triol, 3-(2-methylcrotonate), (E)- |
| Exact Mass | 255.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 255.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 255.31 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H21NO4/c1-4-7(2)13(17)18-8-5-9-11(15)12(16)10(6-8)14(9)3/h4,8-12,15-16H,5-6H2,1-3H3/b7-4+/t8?,9-,10+,11-,12+ |
| Smiles | C/C=C(\C)/C(=O)OC1C[C@@H]2[C@H]([C@H]([C@H](C1)N2C)O)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
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