Vincarodine
PubChem CID: 298042
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| Compound Synonyms | Vincarodine, NSC169705, methyl 20-ethyl-15-hydroxy-6-methoxy-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4(9),5,7-tetraene-18-carboxylate, methyl 20-ethyl-15-hydroxy-6-methoxy-17-oxa-3,13-diazahexacyclo(11.7.0.02,10.03,18.04,9.016,20)icosa-2(10),4(9),5,7-tetraene-18-carboxylate, (14alpha,17alpha,18beta)-14,17-Epoxy-14,15-dihydro-18-hydroxy-11-methoxyeburnamenine-14-carboxylic acid, methyl ester, 1362-08-9, NSC-169705, (14 alpha,17 alpha,18 beta)-14,17-epoxy-14,15-dihydro-18-hydroxy-11-methoxyeburnamenine-14-carboxylic acid, methyl ester |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 73.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)C1CCC3CCC4CC5CC4C3C1C52 |
| Np Classifier Class | Iboga type |
| Deep Smiles | COC=O)COCCC5)CC))Ccn7cccOC))ccc6c9CCN%13CC%17O |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Indolonaphthyridine alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)C1CCN3CCC4OC5CC4C3C1N52 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 719.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 20-ethyl-15-hydroxy-6-methoxy-17-oxa-3,13-diazahexacyclo[11.7.0.02,10.03,18.04,9.016,20]icosa-2(10),4(9),5,7-tetraene-18-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H26N2O5 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)c1c3n2C2CC4C(CCN(CC1)C34)O2 |
| Inchi Key | DFVNOPYNGMIZGL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | vincarodine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, CO, COC, COC(C)=O, cOC, cn(c)C |
| Compound Name | Vincarodine |
| Exact Mass | 398.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.184 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 398.5 |
| 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/C22H26N2O5/c1-4-21-11-22(20(26)28-3)24-15-9-12(27-2)5-6-13(15)14-7-8-23(18(21)17(14)24)10-16(25)19(21)29-22/h5-6,9,16,18-19,25H,4,7-8,10-11H2,1-3H3 |
| Smiles | CCC12CC3(N4C5=C(C=CC(=C5)OC)C6=C4C1N(CC6)CC(C2O3)O)C(=O)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
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FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042053; ISBN:9788185042084