(3beta,20alpha)-17beta-Hydroxy-9-methoxy-16beta-methoxycarbonylyohimban 4-oxide
PubChem CID: 12444713
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| Compound Synonyms | 1056-57-1, (3beta,20alpha)-17beta-Hydroxy-9-methoxy-16beta-methoxycarbonylyohimban 4-oxide, methyl (1R,15S,18R,19S,20S)-18-hydroxy-8-methoxy-13-oxido-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-13-ium-19-carboxylate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 89.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| 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]c[nH]ccc5CC[N+]9C%13)[O-])))))cOC))ccc6 |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Yohimbine alkaloids |
| Scaffold Graph Node Level | C1CCC2CN3CCC4C5CCCCC5NC4C3CC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 647.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1R,15S,18R,19S,20S)-18-hydroxy-8-methoxy-13-oxido-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-13-ium-19-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H28N2O5 |
| Scaffold Graph Node Bond Level | c1ccc2c3c([nH]c2c1)C1CC2CCCCC2C[NH+]1CC3 |
| Inchi Key | SANIGXXUGRLAGR-BXUFFXRESA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | venoxidine, venoxidine(venenatine-nb-oxide) |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)=O, C[N+](C)(C)[O-], cOC, c[nH]c |
| Compound Name | (3beta,20alpha)-17beta-Hydroxy-9-methoxy-16beta-methoxycarbonylyohimban 4-oxide |
| Exact Mass | 400.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.2 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 400.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H28N2O5/c1-28-18-5-3-4-15-19(18)13-8-9-24(27)11-12-6-7-17(25)20(22(26)29-2)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+,24?/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)C[N+]4(CC3)[O-] |
| 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