Sarpagan-16-carboxylic acid, 17-hydroxy-1-methyl-, methyl ester, (16R)-
PubChem CID: 12444908
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| Compound Synonyms | Voachalotine, 664-25-5, voachalotin, Sarpagan-16-carboxylic acid, 17-hydroxy-1-methyl-, methyl ester, (16R)-, Methyl (16R)-17-hydroxy-1-methylsarpagan-16-carboxylate, CHEBI:141967, IWEYXWIPVZEVPT-VQVRLUHXSA-N, DTXSID701317883, AKOS040754367, methyl (19E)-16-(hydroxymethyl)-1-methylsarpagan-17-oate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C3CC1CC2C1CC2CCCCC2C1C3 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | C/C=C/CN[C@H]C[C@@H]/6[C@@][C@@H]6Ccc8nC)cc5cccc6)))))))))))CO))C=O)OC |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Macroline alkaloids |
| Scaffold Graph Node Level | CC1CN2C3CC1CC2C1NC2CCCCC2C1C3 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 664.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (1S,12S,13R,14S,15E)-15-ethylidene-13-(hydroxymethyl)-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H26N2O3 |
| Scaffold Graph Node Bond Level | C=C1CN2C3Cc4c([nH]c5ccccc45)C2CC1C3 |
| Inchi Key | IWEYXWIPVZEVPT-VQVRLUHXSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | voachalotine |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, CN(C)C, CO, COC(C)=O, cn(c)C |
| Compound Name | Sarpagan-16-carboxylic acid, 17-hydroxy-1-methyl-, methyl ester, (16R)- |
| Exact Mass | 366.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.194 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 366.5 |
| 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/C22H26N2O3/c1-4-13-11-24-18-10-16(13)22(12-25,21(26)27-3)19(24)9-15-14-7-5-6-8-17(14)23(2)20(15)18/h4-8,16,18-19,25H,9-12H2,1-3H3/b13-4-/t16-,18-,19-,22+/m0/s1 |
| Smiles | C/C=C\1/CN2[C@H]3C[C@@H]1[C@@]([C@@H]2CC4=C3N(C5=CC=CC=C45)C)(CO)C(=O)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Reference:ISBN:9788185042053