Conimin
| Internal ID | 87422610-2af9-4e78-bb35-3a7000ca6f00 |
| Taxonomy | Organoheterocyclic compounds > Azaspirodecane derivatives |
| IUPAC Name | (1R,2S,5S,6S,9R,12S,13R,16S)-N,6,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-amine |
| SMILES (Canonical) | CC1C2CCC3C2(CCC4C3CC=C5C4(CCC(C5)NC)C)CN1 |
| 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)NC)C)CN1 |
| InChI | InChI=1S/C22H36N2/c1-14-18-6-7-20-17-5-4-15-12-16(23-3)8-10-21(15,2)19(17)9-11-22(18,20)13-24-14/h4,14,16-20,23-24H,5-13H2,1-3H3/t14-,16-,17+,18+,19-,20-,21-,22-/m0/s1 |
| InChI Key | SHCHXCXYUPHKHW-QLPKIABKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H36N2 |
| Molecular Weight | 328.50 g/mol |
| Exact Mass | 328.287849157 g/mol |
| Topological Polar Surface Area (TPSA) | 24.10 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 4.13 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| Conimine |
| 468-41-7 |
| Norcon-5-enine, 3beta-(methylamino)- |
| N-Methyl-23-norcon-5-enin-3-amine (3beta)- |
| 23-Norcon-5-enin-3-amine, N-methyl-, (3beta)- |
| C22H36N2 |
| DTXSID40963665 |
| N,3,11a-Trimethyl-2,3,3a,4,5,5a,5b,6,8,9,10,11,11a,11b,12,13-hexadecahydro-1H-naphtho[2',1':4,5]indeno[1,7a-c]pyrrol-9-amine |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9871 | 98.71% |
| Caco-2 | - | 0.5453 | 54.53% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.6490 | 64.90% |
| OATP2B1 inhibitior | - | 0.8637 | 86.37% |
| OATP1B1 inhibitior | + | 0.9243 | 92.43% |
| OATP1B3 inhibitior | + | 0.9462 | 94.62% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | + | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.6530 | 65.30% |
| P-glycoprotein inhibitior | - | 0.6870 | 68.70% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6462 | 64.62% |
| CYP2C9 substrate | - | 0.7979 | 79.79% |
| CYP2D6 substrate | + | 0.4859 | 48.59% |
| CYP3A4 inhibition | - | 0.8874 | 88.74% |
| CYP2C9 inhibition | - | 0.7846 | 78.46% |
| CYP2C19 inhibition | - | 0.8074 | 80.74% |
| CYP2D6 inhibition | - | 0.7696 | 76.96% |
| CYP1A2 inhibition | - | 0.7913 | 79.13% |
| CYP2C8 inhibition | + | 0.6912 | 69.12% |
| CYP inhibitory promiscuity | - | 0.7062 | 70.62% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6113 | 61.13% |
| Eye corrosion | - | 0.9584 | 95.84% |
| Eye irritation | - | 0.9959 | 99.59% |
| Skin irritation | - | 0.7025 | 70.25% |
| Skin corrosion | - | 0.7541 | 75.41% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4858 | 48.58% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.6623 | 66.23% |
| skin sensitisation | - | 0.7329 | 73.29% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.4556 | 45.56% |
| Acute Oral Toxicity (c) | III | 0.6716 | 67.16% |
| Estrogen receptor binding | + | 0.8542 | 85.42% |
| Androgen receptor binding | + | 0.7282 | 72.82% |
| Thyroid receptor binding | + | 0.5808 | 58.08% |
| Glucocorticoid receptor binding | + | 0.6561 | 65.61% |
| Aromatase binding | + | 0.6362 | 63.62% |
| PPAR gamma | - | 0.6107 | 61.07% |
| Honey bee toxicity | - | 0.7937 | 79.37% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.7900 | 79.00% |
| Fish aquatic toxicity | + | 0.9526 | 95.26% |
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 | 96.15% | 96.09% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 90.02% | 98.99% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.97% | 100.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 88.85% | 94.80% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 88.83% | 91.03% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.28% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.99% | 94.45% |
| CHEMBL238 | Q01959 | Dopamine transporter | 87.92% | 95.88% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 87.48% | 91.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.18% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.90% | 97.79% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.69% | 97.25% |
| CHEMBL4072 | P07858 | Cathepsin B | 86.14% | 93.67% |
| CHEMBL233 | P35372 | Mu opioid receptor | 86.01% | 97.93% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 84.27% | 91.38% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 82.92% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.46% | 91.11% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 81.83% | 94.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.48% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.25% | 95.93% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.69% | 93.03% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.67% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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