Koenimbine
PubChem CID: 97487
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Koenimbine, 21087-98-9, Koenimbin, 8-methoxy-3,3,5-trimethyl-11H-pyrano[3,2-a]carbazole, Kenimbine, 8-Methoxy-3,3,5-trimethyl-3,11-dihydropyrano[3,2-a]carbazole, Pyrano(3,2-a)carbazole, 3,11-dihydro-8-methoxy-3,3,5-trimethyl-, 13-methoxy-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-methoxy-3,3,5-trimethyl-11H-pyrano(3,2-a)carbazole, Koenimbine?, 3,11-Dihydro-8-methoxy-3,3,5-trimethylpyrano(3,2-a)carbazole, 13-methoxy-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, NSC127152, CHEMBL2323768, DTXSID90175317, CHEBI:169698, OSERHKINMDLESD-UHFFFAOYSA-N, WAA08798, BDBM50207384, AKOS030537929, HY-W727999, NSC 127152, NSC-127152, DA-64759, CS-0832195, AK-693/40962758, 3,11-Dihydro-8-methoxy-3,3,5-trimethylpyrano[3,2-a]carbazole, 9CI, Koenimbine, Pyrano[3,2-a]carbazole, 3,11-dihydro-8-methoxy-3,3,5-trimethyl-, Kenimbine, Koenimbin, Koenimbine, NSC 127152 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 34.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1C3CCCCC3CCC21 |
| Np Classifier Class | Carbazole alkaloids |
| Deep Smiles | COcccccc6)cccC)ccc6[nH]9))C=CCO6)C)C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1C3CCCOC3CCC21 |
| Classyfire Subclass | Carbazoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 460.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O42713, n.a., P16233 |
| Iupac Name | 8-methoxy-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 | C19H19NO2 |
| Scaffold Graph Node Bond Level | C1=Cc2c(ccc3c2[nH]c2ccccc23)OC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OSERHKINMDLESD-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.2631578947368421 |
| Logs | -5.653 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | 4.678 |
| Synonyms | 3,11-Dihydro-8-methoxy-3,3,5-trimethylpyrano[3,2-a]carbazole, 9ci, Kenimbine, Koenimbin, koenimbine |
| Esol Class | Moderately soluble |
| Functional Groups | cC=CC, cOC, c[nH]c |
| Compound Name | Koenimbine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 293.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 293.142 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 293.4 |
| 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 | -4.959641927272728 |
| Inchi | InChI=1S/C19H19NO2/c1-11-9-15-14-10-12(21-4)5-6-16(14)20-17(15)13-7-8-19(2,3)22-18(11)13/h5-10,20H,1-4H3 |
| Smiles | CC1=CC2=C(C3=C1OC(C=C3)(C)C)NC4=C2C=C(C=C4)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 Murraya Koenigii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Reference:ISBN:9788172360818