Stemmadenine
PubChem CID: 10066724
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| Compound Synonyms | Stemmadenine, 15beta-stemmadenine, 15-beta-stemmadenine, CHEMBL486212, SCHEMBL22919364, CHEBI:142656, Q21099582, methyl (1R,2S,16E)-16-ethylidene-2-(hydroxymethyl)-4,14-diazatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate, methyl (5E,6R,7S)-5-ethylidene-7-(hydroxymethyl)-1,4,5,6,7,8-hexahydro-2H-3,6-ethanoazonino[5,4-b]indole-7-carboxylate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 65.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC1CC1CC3CCCCC3C1CC2 |
| Np Classifier Class | Aspidosperma type, Corynanthe type |
| Deep Smiles | C/C=C/CNCCcc[C@@][C@@H]/9CC9)))CO))C=O)OC))))[nH]cc5cccc6 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Strychnos alkaloids |
| Scaffold Graph Node Level | CC1CN2CCC1CC1NC3CCCCC3C1CC2 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 578.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl (1R,2S,16E)-16-ethylidene-2-(hydroxymethyl)-4,14-diazatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H26N2O3 |
| Scaffold Graph Node Bond Level | C=C1CN2CCc3c([nH]c4ccccc34)CC1CC2 |
| Inchi Key | MBXJCHZRHROMQA-YVDMJPQFSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | stemmadenine |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, CN(C)C, CO, COC(C)=O, c[nH]c |
| Compound Name | Stemmadenine |
| Exact Mass | 354.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.194 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 354.4 |
| 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/C21H26N2O3/c1-3-14-12-23-10-8-16-15-6-4-5-7-18(15)22-19(16)21(13-24,20(25)26-2)17(14)9-11-23/h3-7,17,22,24H,8-13H2,1-2H3/b14-3-/t17-,21+/m1/s1 |
| Smiles | C/C=C\1/CN2CC[C@H]1[C@](C3=C(CC2)C4=CC=CC=C4N3)(CO)C(=O)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
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