3-Methoxyicajine
PubChem CID: 71453399
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| Compound Synonyms | 3-Methoxyicajine, CHEMBL2164626 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 59.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCC3CCCCC45C(C)CC3C2C4C1C1CCCCC15 |
| Np Classifier Class | Aspidosperma-Iboga hybrid type (Vinca alkaloids), Strychnos type |
| Deep Smiles | COC=CCNC)CC[C@@]C=O)C[C@@H]9[C@H][C@@H]OC%14))CC=O)N[C@H]%106)cc%11cccc6 |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | OC1CC2OCCC3CNCCC45C(O)CC3C2C4N1C1CCCCC15 |
| Classyfire Subclass | Carbazoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 794.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,10S,22R,23R,24S)-7-methoxy-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 |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C23H26N2O4 |
| Scaffold Graph Node Bond Level | O=C1CC2OCC=C3CNCCC45C(=O)CC3C2C4N1c1ccccc15 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FAXARKVDBXPYHL-LZZFVXCTSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5652173913043478 |
| Logs | -2.406 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.779 |
| Synonyms | 3-methoxyicajine |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CN(C)C, COC, COC(C)=C(C)C, cN(C)C(C)=O |
| Compound Name | 3-Methoxyicajine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 394.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.189 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 394.5 |
| 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 |
| Esol | -2.3539236482758636 |
| Inchi | InChI=1S/C23H26N2O4/c1-24-8-7-23-15-5-3-4-6-16(15)25-20(27)10-17-21(22(23)25)13(9-19(23)26)14(11-24)18(28-2)12-29-17/h3-6,13,17,21-22H,7-12H2,1-2H3/t13-,17-,21-,22-,23+/m0/s1 |
| Smiles | CN1CC[C@]23[C@@H]4[C@H]5[C@@H](CC2=O)C(=C(CO[C@H]5CC(=O)N4C6=CC=CC=C36)OC)C1 |
| Nring | 7.0 |
| 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 Nux-Vomica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all