Conckurchine
| Internal ID | bf64ed08-d38b-4fd9-bcf5-996287126cb1 |
| Taxonomy | Organoheterocyclic compounds > Pyrrolines |
| IUPAC Name | (1R,2S,5S,6S,9R,12S,13R,16S)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-7,18-dien-16-amine |
| SMILES (Canonical) | CC1C2CCC3C2(CCC4C3CC=C5C4(CCC(C5)N)C)C=N1 |
| SMILES (Isomeric) | C[C@H]1[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)N)C)C=N1 |
| InChI | InChI=1S/C21H32N2/c1-13-17-5-6-19-16-4-3-14-11-15(22)7-9-20(14,2)18(16)8-10-21(17,19)12-23-13/h3,12-13,15-19H,4-11,22H2,1-2H3/t13-,15-,16+,17+,18-,19-,20-,21-/m0/s1 |
| InChI Key | ALQAUMHHCJMVID-LQOGWUMHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H32N2 |
| Molecular Weight | 312.50 g/mol |
| Exact Mass | 312.256549029 g/mol |
| Topological Polar Surface Area (TPSA) | 38.40 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 4.35 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| CONCKURCHINE |
| CHEMBL2262637 |
| 3792-62-9 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9958 | 99.58% |
| Caco-2 | + | 0.6445 | 64.45% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.7357 | 73.57% |
| OATP2B1 inhibitior | - | 0.8651 | 86.51% |
| OATP1B1 inhibitior | + | 0.9602 | 96.02% |
| OATP1B3 inhibitior | + | 0.9444 | 94.44% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.6715 | 67.15% |
| P-glycoprotein inhibitior | - | 0.6362 | 63.62% |
| P-glycoprotein substrate | - | 0.5454 | 54.54% |
| CYP3A4 substrate | + | 0.6487 | 64.87% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6708 | 67.08% |
| CYP3A4 inhibition | - | 0.8305 | 83.05% |
| CYP2C9 inhibition | - | 0.7677 | 76.77% |
| CYP2C19 inhibition | - | 0.7331 | 73.31% |
| CYP2D6 inhibition | - | 0.8004 | 80.04% |
| CYP1A2 inhibition | - | 0.7416 | 74.16% |
| CYP2C8 inhibition | + | 0.6066 | 60.66% |
| CYP inhibitory promiscuity | - | 0.5439 | 54.39% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.5628 | 56.28% |
| Eye corrosion | - | 0.9529 | 95.29% |
| Eye irritation | - | 0.9930 | 99.30% |
| Skin irritation | - | 0.6770 | 67.70% |
| Skin corrosion | - | 0.7404 | 74.04% |
| Ames mutagenesis | - | 0.7924 | 79.24% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4614 | 46.14% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.7055 | 70.55% |
| skin sensitisation | - | 0.6959 | 69.59% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.4931 | 49.31% |
| Acute Oral Toxicity (c) | III | 0.6055 | 60.55% |
| Estrogen receptor binding | + | 0.8178 | 81.78% |
| Androgen receptor binding | + | 0.7839 | 78.39% |
| Thyroid receptor binding | + | 0.6483 | 64.83% |
| Glucocorticoid receptor binding | + | 0.7991 | 79.91% |
| Aromatase binding | + | 0.5232 | 52.32% |
| PPAR gamma | - | 0.5944 | 59.44% |
| Honey bee toxicity | - | 0.7810 | 78.10% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.9763 | 97.63% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.21% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.18% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.43% | 100.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 88.85% | 86.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.55% | 91.11% |
| CHEMBL238 | Q01959 | Dopamine transporter | 86.17% | 95.88% |
| CHEMBL204 | P00734 | Thrombin | 85.32% | 96.01% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.75% | 94.75% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 82.26% | 90.71% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 82.01% | 96.76% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.21% | 95.89% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 81.11% | 80.96% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.05% | 97.25% |
| CHEMBL3594 | Q16790 | Carbonic anhydrase IX | 80.86% | 99.23% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.60% | 85.30% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.30% | 94.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.05% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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