16,19-Secostrychnidine-10,16-dione, 14-hydroxy-19-methyl-
PubChem CID: 210990
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| Compound Synonyms | 14-Hydroxyicajine, Icajine, 14-hydroxy-, 22029-96-5, 16,19-Secostrychnidine-10,16-dione, 14-hydroxy-19-methyl-, 14-Hydroxy-19-methyl-16,19-secostrychnidine-10,16-dione, 4a-hydroxy-15-methyl-4a,5,12,12a,12b,12c-hexahydro-11h-6a,4-(ethanoiminomethano)-1-oxa-10b-azacyclohepta[1,2,3-cd]fluoranthene-6,11(2h)-dione, DTXSID20944634, AHOSVLHVFRDGQF-UHFFFAOYSA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 70.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCC3CCCCC45C(C)CC3C2C4C1C1CCCCC15 |
| Np Classifier Class | Aspidosperma-Iboga hybrid type (Vinca alkaloids) |
| Deep Smiles | CNCCCC=O)CCC=CCOCC7C%11Ncc%14cccc6))))))C=O)C6)))))))))C9))O |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | OC1CC2OCCC3CNCCC45C(O)CC3C2C4N1C1CCCCC15 |
| Classyfire Subclass | Carbazoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 780.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 22-hydroxy-4-methyl-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,14,16,18-tetraene-12,20-dione |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -0.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H24N2O4 |
| Scaffold Graph Node Bond Level | O=C1CC2OCC=C3CNCCC45C(=O)CC3C2C4N1c1ccccc15 |
| Inchi Key | AHOSVLHVFRDGQF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 14-hydroxyicajine |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O, CC=C(C)C, CN(C)C, CO, COC, cN(C)C(C)=O |
| Compound Name | 16,19-Secostrychnidine-10,16-dione, 14-hydroxy-19-methyl- |
| Exact Mass | 380.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.174 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 380.4 |
| 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/C22H24N2O4/c1-23-8-7-21-14-4-2-3-5-15(14)24-18(26)10-16-19(20(21)24)22(27,11-17(21)25)13(12-23)6-9-28-16/h2-6,16,19-20,27H,7-12H2,1H3 |
| Smiles | CN1CCC23C4C5C(CC(=O)N4C6=CC=CC=C62)OCC=C(C1)C5(CC3=O)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 Strychnos Wallichiana (Plant) Rel Props:Reference:ISBN:9788185042084