Carbamidocyclophane O
| Internal ID | b0b4f2cc-9112-4650-9c49-ef5b61c56e72 |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids |
| IUPAC Name | [(2R,3S,8S,13R,14S,19R)-8-butyl-13-carbamoyloxy-19-(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/C38H56Br2N2O8/c1-4-5-13-24-14-8-6-11-22(2)36(50-38(42)48)27-20-30(45)34(31(46)21-27)25(16-10-17-32(39)40)15-9-7-12-23(3)35(49-37(41)47)26-18-28(43)33(24)29(44)19-26/h18-25,32,35-36,43-46H,4-17H2,1-3H3,(H2,41,47)(H2,42,48)/t22-,23-,24-,25+,35+,36+/m0/s1 |
| InChI Key | FVWPSKYVDXFOTC-CCNIBDGSSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C38H56Br2N2O8 |
| Molecular Weight | 828.70 g/mol |
| Exact Mass | 828.23829 g/mol |
| Topological Polar Surface Area (TPSA) | 186.00 Ų |
| XlogP | 11.00 |
| Atomic LogP (AlogP) | 10.53 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 9 |
| DTXSID201334000 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9611 | 96.11% |
| Caco-2 | - | 0.8463 | 84.63% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6472 | 64.72% |
| OATP2B1 inhibitior | - | 0.8621 | 86.21% |
| OATP1B1 inhibitior | + | 0.9046 | 90.46% |
| OATP1B3 inhibitior | + | 0.9133 | 91.33% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8072 | 80.72% |
| BSEP inhibitior | + | 0.7737 | 77.37% |
| P-glycoprotein inhibitior | + | 0.7169 | 71.69% |
| P-glycoprotein substrate | + | 0.5173 | 51.73% |
| CYP3A4 substrate | + | 0.6022 | 60.22% |
| CYP2C9 substrate | + | 0.5878 | 58.78% |
| CYP2D6 substrate | - | 0.7285 | 72.85% |
| CYP3A4 inhibition | - | 0.6371 | 63.71% |
| CYP2C9 inhibition | - | 0.6834 | 68.34% |
| CYP2C19 inhibition | - | 0.5882 | 58.82% |
| CYP2D6 inhibition | - | 0.8192 | 81.92% |
| CYP1A2 inhibition | - | 0.5836 | 58.36% |
| CYP2C8 inhibition | + | 0.5142 | 51.42% |
| CYP inhibitory promiscuity | - | 0.5524 | 55.24% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7613 | 76.13% |
| Carcinogenicity (trinary) | Non-required | 0.5523 | 55.23% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.9126 | 91.26% |
| Skin irritation | - | 0.8025 | 80.25% |
| Skin corrosion | - | 0.9219 | 92.19% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7399 | 73.99% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.6287 | 62.87% |
| skin sensitisation | - | 0.8770 | 87.70% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.9045 | 90.45% |
| Acute Oral Toxicity (c) | III | 0.5702 | 57.02% |
| Estrogen receptor binding | + | 0.7432 | 74.32% |
| Androgen receptor binding | + | 0.8128 | 81.28% |
| Thyroid receptor binding | - | 0.4906 | 49.06% |
| Glucocorticoid receptor binding | + | 0.7062 | 70.62% |
| Aromatase binding | + | 0.5663 | 56.63% |
| PPAR gamma | + | 0.6441 | 64.41% |
| Honey bee toxicity | - | 0.9284 | 92.84% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| 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 | 98.38% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.82% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 96.25% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.93% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.81% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.63% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.27% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.65% | 83.82% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 90.87% | 96.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.34% | 94.45% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.04% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.81% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.34% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.60% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.36% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.72% | 86.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.67% | 92.50% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.50% | 89.62% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.41% | 82.69% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 84.06% | 91.81% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.88% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.58% | 98.75% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.49% | 95.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.14% | 96.95% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.38% | 93.18% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.89% | 93.31% |
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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| PubChem | 139590352 |
| LOTUS | LTS0230898 |
| wikiData | Q105105642 |