Carbamidocyclophane F
| Internal ID | ab5305f6-fb5d-4b94-ab9f-ec3715a9611f |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids |
| IUPAC Name | [(2R,3S,8R,13R,14S,19R)-8,19-bis(4,4-dichlorobutyl)-10,13,21,24,26-pentahydroxy-3,14-dimethyl-2-tricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaenyl] carbamate |
| SMILES (Canonical) | CC1CCCCC(C2=C(C=C(C=C2O)C(C(CCCCC(C3=C(C=C(C1O)C=C3O)O)CCCC(Cl)Cl)C)OC(=O)N)O)CCCC(Cl)Cl |
| SMILES (Isomeric) | C[C@H]1CCCC[C@@H](C2=C(C=C(C=C2O)[C@@H]([C@H](CCCC[C@@H](C3=C(C=C([C@@H]1O)C=C3O)O)CCCC(Cl)Cl)C)OC(=O)N)O)CCCC(Cl)Cl |
| InChI | InChI=1S/C37H53Cl4NO7/c1-21-9-3-5-11-24(14-8-16-32(40)41)34-29(45)19-26(20-30(34)46)36(49-37(42)48)22(2)10-4-6-12-23(13-7-15-31(38)39)33-27(43)17-25(35(21)47)18-28(33)44/h17-24,31-32,35-36,43-47H,3-16H2,1-2H3,(H2,42,48)/t21-,22-,23+,24+,35+,36+/m0/s1 |
| InChI Key | LOIXDLJXZACZEY-PLKRWIMUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C37H53Cl4NO7 |
| Molecular Weight | 765.60 g/mol |
| Exact Mass | 765.254664 g/mol |
| Topological Polar Surface Area (TPSA) | 154.00 Ų |
| XlogP | 11.10 |
| Atomic LogP (AlogP) | 10.90 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 9 |
| CHEMBL4243912 |
| DTXSID001046485 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9807 | 98.07% |
| Caco-2 | - | 0.8533 | 85.33% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6989 | 69.89% |
| OATP2B1 inhibitior | - | 0.8612 | 86.12% |
| OATP1B1 inhibitior | + | 0.9191 | 91.91% |
| OATP1B3 inhibitior | + | 0.9205 | 92.05% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7572 | 75.72% |
| BSEP inhibitior | + | 0.7411 | 74.11% |
| P-glycoprotein inhibitior | + | 0.7129 | 71.29% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6312 | 63.12% |
| CYP2C9 substrate | - | 0.5954 | 59.54% |
| CYP2D6 substrate | - | 0.7270 | 72.70% |
| CYP3A4 inhibition | - | 0.6385 | 63.85% |
| CYP2C9 inhibition | - | 0.6763 | 67.63% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.7854 | 78.54% |
| CYP1A2 inhibition | + | 0.5431 | 54.31% |
| CYP2C8 inhibition | + | 0.4754 | 47.54% |
| CYP inhibitory promiscuity | + | 0.5856 | 58.56% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7871 | 78.71% |
| Carcinogenicity (trinary) | Non-required | 0.5699 | 56.99% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.9200 | 92.00% |
| Skin irritation | - | 0.7852 | 78.52% |
| Skin corrosion | - | 0.9191 | 91.91% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3767 | 37.67% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | - | 0.5662 | 56.62% |
| skin sensitisation | - | 0.8412 | 84.12% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.8952 | 89.52% |
| Acute Oral Toxicity (c) | III | 0.5833 | 58.33% |
| Estrogen receptor binding | + | 0.7494 | 74.94% |
| Androgen receptor binding | + | 0.7748 | 77.48% |
| Thyroid receptor binding | + | 0.5266 | 52.66% |
| Glucocorticoid receptor binding | + | 0.6913 | 69.13% |
| Aromatase binding | + | 0.5933 | 59.33% |
| PPAR gamma | + | 0.6221 | 62.21% |
| Honey bee toxicity | - | 0.8632 | 86.32% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.04% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.88% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.79% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.01% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.14% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.62% | 94.45% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 90.32% | 96.21% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.56% | 92.94% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.29% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.55% | 90.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.68% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.02% | 95.56% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.59% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.55% | 95.89% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.19% | 89.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.37% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.63% | 93.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.23% | 82.69% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.64% | 96.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.42% | 92.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.32% | 97.25% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.27% | 96.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.03% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 102126547 |
| LOTUS | LTS0026574 |
| wikiData | Q77376549 |