Haliclonacyclamine F
| Internal ID | fa9dd34c-00a8-42b1-b670-fd32fc8358fd |
| Taxonomy | Organoheterocyclic compounds > Piperidines |
| IUPAC Name | (4Z,12R,14R,19Z,22Z,29R,30S)-1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,19,22-triene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H54N2/c1-2-5-10-14-18-23-34-26-29-19-15-11-7-4-6-9-13-17-22-33-24-21-32(31(25-29)28-34)30(27-33)20-16-12-8-3-1/h1-2,9-10,13-14,29-32H,3-8,11-12,15-28H2/b2-1-,13-9-,14-10-/t29-,30+,31+,32+/m1/s1 |
| InChI Key | XKZBXMNTTBNTDQ-UYXCOTLJSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C32H54N2 |
| Molecular Weight | 466.80 g/mol |
| Exact Mass | 466.428699731 g/mol |
| Topological Polar Surface Area (TPSA) | 6.50 Ų |
| XlogP | 9.50 |
| Atomic LogP (AlogP) | 8.02 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| CHEMBL222823 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9549 | 95.49% |
| Caco-2 | + | 0.5224 | 52.24% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.4338 | 43.38% |
| OATP2B1 inhibitior | - | 0.8600 | 86.00% |
| OATP1B1 inhibitior | + | 0.9402 | 94.02% |
| OATP1B3 inhibitior | + | 0.9520 | 95.20% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | + | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.8958 | 89.58% |
| P-glycoprotein inhibitior | - | 0.5261 | 52.61% |
| P-glycoprotein substrate | - | 0.8489 | 84.89% |
| CYP3A4 substrate | + | 0.5840 | 58.40% |
| CYP2C9 substrate | - | 0.8235 | 82.35% |
| CYP2D6 substrate | + | 0.5352 | 53.52% |
| CYP3A4 inhibition | - | 0.9477 | 94.77% |
| CYP2C9 inhibition | - | 0.9349 | 93.49% |
| CYP2C19 inhibition | - | 0.9517 | 95.17% |
| CYP2D6 inhibition | - | 0.8704 | 87.04% |
| CYP1A2 inhibition | - | 0.7633 | 76.33% |
| CYP2C8 inhibition | - | 0.7841 | 78.41% |
| CYP inhibitory promiscuity | - | 0.6921 | 69.21% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6275 | 62.75% |
| Eye corrosion | + | 0.9397 | 93.97% |
| Eye irritation | - | 0.7200 | 72.00% |
| Skin irritation | + | 0.8211 | 82.11% |
| Skin corrosion | + | 0.7338 | 73.38% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7913 | 79.13% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.5226 | 52.26% |
| skin sensitisation | - | 0.8569 | 85.69% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.8824 | 88.24% |
| Acute Oral Toxicity (c) | III | 0.5085 | 50.85% |
| Estrogen receptor binding | + | 0.7104 | 71.04% |
| Androgen receptor binding | - | 0.5326 | 53.26% |
| Thyroid receptor binding | - | 0.5188 | 51.88% |
| Glucocorticoid receptor binding | - | 0.5947 | 59.47% |
| Aromatase binding | - | 0.6297 | 62.97% |
| PPAR gamma | + | 0.5509 | 55.09% |
| Honey bee toxicity | - | 0.7864 | 78.64% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.7100 | 71.00% |
| Fish aquatic toxicity | - | 0.6437 | 64.37% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 97.73% | 89.76% |
| CHEMBL238 | Q01959 | Dopamine transporter | 97.32% | 95.88% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.39% | 97.25% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 94.27% | 94.78% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.63% | 96.09% |
| CHEMBL4235 | P28845 | 11-beta-hydroxysteroid dehydrogenase 1 | 93.48% | 97.98% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 91.34% | 99.18% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 87.80% | 92.38% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 87.49% | 88.42% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 87.31% | 96.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.25% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.02% | 97.09% |
| CHEMBL1968 | P07099 | Epoxide hydrolase 1 | 86.31% | 98.57% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.64% | 98.95% |
| CHEMBL4072 | P07858 | Cathepsin B | 85.24% | 93.67% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.15% | 82.69% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 84.19% | 96.67% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.81% | 92.62% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 83.54% | 83.14% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 83.38% | 98.33% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 81.97% | 96.11% |
| CHEMBL3023 | Q9NRA0 | Sphingosine kinase 2 | 81.71% | 95.61% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 81.61% | 97.64% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 81.57% | 96.25% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 81.27% | 95.62% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 80.37% | 99.29% |
| CHEMBL2094108 | P49354 | Protein farnesyltransferase | 80.36% | 97.92% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 80.12% | 95.52% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 16215158 |
| LOTUS | LTS0175458 |
| wikiData | Q105329791 |