Carbamidocyclophane Q
| Internal ID | a006549d-8b39-4a53-a4d3-ad9d89be32f5 |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids |
| IUPAC Name | [(2R,3S,8R,13R,14S,19R)-13-carbamoyloxy-8,19-bis(4,4-dibromobutyl)-10,21,24,26-tetrahydroxy-3,14-dimethyl-2-tricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaenyl] carbamate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H54Br4N2O8/c1-21-9-3-5-11-23(13-7-15-31(39)40)34-29(47)19-26(20-30(34)48)36(52-38(44)50)22(2)10-4-6-12-24(14-8-16-32(41)42)33-27(45)17-25(18-28(33)46)35(21)51-37(43)49/h17-24,31-32,35-36,45-48H,3-16H2,1-2H3,(H2,43,49)(H2,44,50)/t21-,22-,23+,24+,35+,36+/m0/s1 |
| InChI Key | OHWUDMVJYPQYDU-PLKRWIMUSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C38H54Br4N2O8 |
| Molecular Weight | 986.50 g/mol |
| Exact Mass | 986.05727 g/mol |
| Topological Polar Surface Area (TPSA) | 186.00 Ų |
| XlogP | 11.80 |
| Atomic LogP (AlogP) | 11.63 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 10 |
| DTXSID801047299 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9395 | 93.95% |
| Caco-2 | - | 0.8533 | 85.33% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6881 | 68.81% |
| OATP2B1 inhibitior | - | 0.8607 | 86.07% |
| OATP1B1 inhibitior | + | 0.9261 | 92.61% |
| OATP1B3 inhibitior | + | 0.9224 | 92.24% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8322 | 83.22% |
| BSEP inhibitior | + | 0.7277 | 72.77% |
| P-glycoprotein inhibitior | + | 0.7142 | 71.42% |
| P-glycoprotein substrate | - | 0.5829 | 58.29% |
| CYP3A4 substrate | + | 0.5939 | 59.39% |
| CYP2C9 substrate | + | 0.5878 | 58.78% |
| CYP2D6 substrate | - | 0.7285 | 72.85% |
| CYP3A4 inhibition | - | 0.6521 | 65.21% |
| CYP2C9 inhibition | - | 0.7283 | 72.83% |
| CYP2C19 inhibition | - | 0.6273 | 62.73% |
| CYP2D6 inhibition | - | 0.8316 | 83.16% |
| CYP1A2 inhibition | - | 0.6048 | 60.48% |
| CYP2C8 inhibition | - | 0.6273 | 62.73% |
| CYP inhibitory promiscuity | - | 0.5832 | 58.32% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7713 | 77.13% |
| Carcinogenicity (trinary) | Non-required | 0.5397 | 53.97% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.9054 | 90.54% |
| Skin irritation | - | 0.7998 | 79.98% |
| Skin corrosion | - | 0.9221 | 92.21% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7147 | 71.47% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.6287 | 62.87% |
| skin sensitisation | - | 0.8802 | 88.02% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.9276 | 92.76% |
| Acute Oral Toxicity (c) | III | 0.6087 | 60.87% |
| Estrogen receptor binding | + | 0.7520 | 75.20% |
| Androgen receptor binding | + | 0.7978 | 79.78% |
| Thyroid receptor binding | - | 0.4933 | 49.33% |
| Glucocorticoid receptor binding | + | 0.6669 | 66.69% |
| Aromatase binding | + | 0.5696 | 56.96% |
| PPAR gamma | + | 0.6474 | 64.74% |
| Honey bee toxicity | - | 0.9044 | 90.44% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.06% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.75% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 96.33% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.62% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.49% | 97.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.07% | 83.82% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 91.33% | 96.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.75% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.53% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.03% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.63% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.45% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.53% | 95.89% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.93% | 89.62% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.58% | 97.25% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.36% | 93.18% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.29% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.59% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.45% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.36% | 90.71% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.12% | 92.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.92% | 95.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.33% | 82.69% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139590354 |
| LOTUS | LTS0040407 |
| wikiData | Q105192349 |