Venenatine
PubChem CID: 73061
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| Compound Synonyms | Venenatine, NSC 339139, Venenatine methiodide, NSC683685, CHEMBL4752387, Yohimban-16-carboxylic acid, 17-hydroxy-9-methoxy-, methyl ester, (3-beta,16-beta,17-beta,20-alpha)-, NSC339139, BDBM50562136, AKOS040754348, NSC-683685, AK-693/43417378, methyl (1R,15S,18R,19S,20S)-18-hydroxy-8-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 74.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1 |
| Np Classifier Class | Yohimbine-like alkaloids |
| Deep Smiles | COC=O)[C@@H][C@H]O)CC[C@H][C@@H]6C[C@H]NC6)CCcc6[nH]cc5cOC))ccc6 |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Yohimbine alkaloids |
| Scaffold Graph Node Level | C1CCC2CN3CCC4C5CCCCC5NC4C3CC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 601.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1R,15S,18R,19S,20S)-18-hydroxy-8-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H28N2O4 |
| Scaffold Graph Node Bond Level | c1ccc2c3c([nH]c2c1)C1CC2CCCCC2CN1CC3 |
| Inchi Key | WMMZYEBFJWWUJX-YCSGKXEJSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | venenatine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, CO, COC(C)=O, cOC, c[nH]c |
| Compound Name | Venenatine |
| Exact Mass | 384.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.205 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 384.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H28N2O4/c1-27-18-5-3-4-15-19(18)13-8-9-24-11-12-6-7-17(25)20(22(26)28-2)14(12)10-16(24)21(13)23-15/h3-5,12,14,16-17,20,23,25H,6-11H2,1-2H3/t12-,14+,16-,17-,20+/m1/s1 |
| Smiles | COC1=CC=CC2=C1C3=C(N2)[C@H]4C[C@H]5[C@H](CC[C@H]([C@H]5C(=O)OC)O)CN4CC3 |
| 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 Alstonia Venenata (Plant) Rel Props:Reference:ISBN:9788185042053; ISBN:9788185042114