Koenigicine
PubChem CID: 278055
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| Compound Synonyms | Koenigicine, 24123-92-0, Koenimbidine, Kenimbidine, Kenidine, Koenidine, Kenigicine, 8,9-dimethoxy-3,3,5-trimethyl-11H-pyrano[3,2-a]carbazole, CHEMBL3893262, 8,9-dimethoxy-3,3,5-trimethyl-3,11-dihydropyrano[3,2-a]carbazole, NSC 127151, 3,11-Dihydro-8,9-dimethoxy-3,3,5-trimethylpyrano[3,2-a]carbazole, 9CI, 13,14-dimethoxy-5,5,8-trimethyl-6-oxa-17-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1,3,7,9,11,13,15-heptaene, 8,9-dimethoxy-3,3,5-trimethyl-11H-pyrano(3,2-a)carbazole, 3,11-Dihydro-8,9-dimethoxy-3,3,5-trimethylpyrano(3,2-a)carbazole, 9ci, 13,14-dimethoxy-5,5,8-trimethyl-6-oxa-17-azatetracyclo(8.7.0.0^(2,7).0^(11,16))heptadeca-1,3,7,9,11,13,15-heptaene, NSC127151, DTXSID00298965, CHEBI:229150, ZAA12392, BDBM50207383, AKOS040763231, NSC-127151 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1C3CCCCC3CCC21 |
| Np Classifier Class | Carbazole alkaloids |
| Deep Smiles | COcccccc6OC))))[nH]cc5ccC)cc6C=CCO6)C)C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1C3CCCOC3CCC21 |
| Classyfire Subclass | Carbazoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 505.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., P16233 |
| Iupac Name | 8,9-dimethoxy-3,3,5-trimethyl-11H-pyrano[3,2-a]carbazole |
| Prediction Hob | 1.0 |
| Class | Indoles and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT2797 |
| Xlogp | 4.6 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Carbazoles |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H21NO3 |
| Scaffold Graph Node Bond Level | C1=Cc2c(ccc3c2[nH]c2ccccc23)OC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IUZVYLWUISSZCS-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.3 |
| Logs | -5.44 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 4.452 |
| Synonyms | 3,11-Dihydro-8,9-dimethoxy-3,3,5-trimethylpyrano[3,2-a]carbazole, 9ci, Kenidine, Kenigicine, Kenimbidine, Koenidine, Koenimbidine, koenidine, koenigicine, koenimbidine |
| Esol Class | Moderately soluble |
| Functional Groups | cC=CC, cOC, c[nH]c |
| Compound Name | Koenigicine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 323.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 323.152 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 323.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -5.0244637333333335 |
| Inchi | InChI=1S/C20H21NO3/c1-11-8-14-13-9-16(22-4)17(23-5)10-15(13)21-18(14)12-6-7-20(2,3)24-19(11)12/h6-10,21H,1-5H3 |
| Smiles | CC1=CC2=C(C3=C1OC(C=C3)(C)C)NC4=CC(=C(C=C42)OC)OC |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Carbazoles |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Koelreuteria Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Murraya Koenigii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all