Icajine
PubChem CID: 3083907
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| Compound Synonyms | Icajine, 5525-31-5, N-Methylpseudostrychnine, 16,19-Secostrychnidine-10,16-dione, 19-methyl-, CHEBI:132668, 19-methyl-16,19-seco-strychnidine-10,16-dione, (1S,10S,22R,23R,24S)-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, (4aR,6aS,12aS,12bR,12cS)-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, (1S,10S,22R,23R,24S)-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, (4aR,6aS,12aS,12bR,12cS)-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, 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, 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, SCHEMBL1445138, CHEMBL2164624 |
|---|---|
| Topological Polar Surface Area | 49.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 733.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,10S,22R,23R,24S)-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 |
| Xlogp | 0.3 |
| Molecular Formula | C22H24N2O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RNZRHJNFQWMXHB-ZXXLSYNSSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -2.553 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.946 |
| Compound Name | Icajine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 364.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.179 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 364.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.440403444444445 |
| Inchi | InChI=1S/C22H24N2O3/c1-23-8-7-22-15-4-2-3-5-16(15)24-19(26)11-17-20(21(22)24)14(10-18(22)25)13(12-23)6-9-27-17/h2-6,14,17,20-21H,7-12H2,1H3/t14-,17-,20-,21-,22+/m0/s1 |
| Smiles | CN1CC[C@]23[C@@H]4[C@H]5[C@@H](CC2=O)C(=CCO[C@H]5CC(=O)N4C6=CC=CC=C36)C1 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Strychnos Icaja (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Strychnos Nux-Vomica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all