(1R,13S,14Z,19S,21S)-14-(2-hydroxyethylidene)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,11-tetraen-9-one
PubChem CID: 10382239
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC34C2CC1C1CCC(C)C(C2CCCCC23)C14 |
| Np Classifier Class | Strychnos type |
| Deep Smiles | OC/C=CCNCC[C@@][C@@H]5C[C@@H]9C=CCC=O)N[C@H]%106)cc%11cccc6 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Strychnos alkaloids |
| Scaffold Graph Node Level | CC1CN2CCC34C5CCCCC5N5C(O)CCC(C1CC23)C54 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 698.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,13S,14Z,19S,21S)-14-(2-hydroxyethylidene)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,11-tetraen-9-one |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 0.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H22N2O2 |
| Scaffold Graph Node Bond Level | C=C1CN2CCC34c5ccccc5N5C(=O)CC=C(C1CC23)C54 |
| Inchi Key | PNYOGGAOQVIZDM-KEUZPKPFSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | isostrychnine |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C, CC=C(C)C, CN(C)C, CO, cN(C)C(C)=O |
| Compound Name | (1R,13S,14Z,19S,21S)-14-(2-hydroxyethylidene)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,11-tetraen-9-one |
| Exact Mass | 334.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.168 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 334.4 |
| 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/C21H22N2O2/c24-10-7-13-12-22-9-8-21-16-3-1-2-4-17(16)23-19(25)6-5-14(20(21)23)15(13)11-18(21)22/h1-5,7,15,18,20,24H,6,8-12H2/b13-7+/t15-,18-,20-,21+/m0/s1 |
| Smiles | C1CN2C/C(=C\CO)/[C@@H]3C[C@H]2[C@@]14[C@@H]5C3=CCC(=O)N5C6=CC=CC=C46 |
| 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 Strychnos Ignatii (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788185042145