Conarrhimine
| Internal ID | 1d0f2acf-8970-4b3f-88c2-c8266837174f |
| Taxonomy | Organoheterocyclic compounds > Azaspirodecane derivatives |
| IUPAC Name | (1R,2S,5S,6S,9R,12S,13R,16S)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-amine |
| SMILES (Canonical) | CC1C2CCC3C2(CCC4C3CC=C5C4(CCC(C5)N)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)N)C)CN1 |
| InChI | InChI=1S/C21H34N2/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/h3,13,15-19,23H,4-12,22H2,1-2H3/t13-,15-,16+,17+,18-,19-,20-,21-/m0/s1 |
| InChI Key | WXUYRHRCXDRFJK-LQOGWUMHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H34N2 |
| Molecular Weight | 314.50 g/mol |
| Exact Mass | 314.272199093 g/mol |
| Topological Polar Surface Area (TPSA) | 38.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.86 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| 468-39-3 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9923 | 99.23% |
| Caco-2 | + | 0.5318 | 53.18% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.8253 | 82.53% |
| OATP2B1 inhibitior | - | 0.8642 | 86.42% |
| OATP1B1 inhibitior | + | 0.9387 | 93.87% |
| OATP1B3 inhibitior | + | 0.9467 | 94.67% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | + | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.5145 | 51.45% |
| P-glycoprotein inhibitior | - | 0.7389 | 73.89% |
| P-glycoprotein substrate | - | 0.5355 | 53.55% |
| CYP3A4 substrate | + | 0.6369 | 63.69% |
| CYP2C9 substrate | - | 0.8080 | 80.80% |
| CYP2D6 substrate | + | 0.4104 | 41.04% |
| CYP3A4 inhibition | - | 0.8842 | 88.42% |
| CYP2C9 inhibition | - | 0.8191 | 81.91% |
| CYP2C19 inhibition | - | 0.8096 | 80.96% |
| CYP2D6 inhibition | - | 0.7390 | 73.90% |
| CYP1A2 inhibition | - | 0.7340 | 73.40% |
| CYP2C8 inhibition | + | 0.7355 | 73.55% |
| CYP inhibitory promiscuity | - | 0.7614 | 76.14% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5778 | 57.78% |
| Eye corrosion | - | 0.9343 | 93.43% |
| Eye irritation | - | 0.9950 | 99.50% |
| Skin irritation | - | 0.6937 | 69.37% |
| Skin corrosion | - | 0.7223 | 72.23% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4349 | 43.49% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.7123 | 71.23% |
| skin sensitisation | - | 0.7075 | 70.75% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.5615 | 56.15% |
| Acute Oral Toxicity (c) | III | 0.6822 | 68.22% |
| Estrogen receptor binding | + | 0.7952 | 79.52% |
| Androgen receptor binding | + | 0.7139 | 71.39% |
| Thyroid receptor binding | + | 0.5670 | 56.70% |
| Glucocorticoid receptor binding | + | 0.7419 | 74.19% |
| Aromatase binding | + | 0.6236 | 62.36% |
| PPAR gamma | - | 0.5902 | 59.02% |
| Honey bee toxicity | - | 0.8253 | 82.53% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.9652 | 96.52% |
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 | 97.84% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.88% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.12% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.94% | 100.00% |
| CHEMBL238 | Q01959 | Dopamine transporter | 91.86% | 95.88% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.73% | 94.45% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 88.07% | 86.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 86.13% | 91.03% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.90% | 94.80% |
| CHEMBL233 | P35372 | Mu opioid receptor | 83.57% | 97.93% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.43% | 97.79% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.42% | 95.93% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 82.56% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.50% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.91% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.20% | 90.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.83% | 94.75% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.83% | 92.94% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.55% | 93.04% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.27% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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