Carbamidocyclophane S
| Internal ID | 0748731a-beae-4c7c-9a3f-335a96e6e07c |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids |
| IUPAC Name | [(2R,3S,8R,13R,14S,19S)-19-butyl-8-(4,4-dibromobutyl)-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) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H55Br2NO7/c1-4-5-13-24-14-8-6-11-22(2)35(45)26-18-28(41)34(29(42)19-26)25(16-10-17-32(38)39)15-9-7-12-23(3)36(47-37(40)46)27-20-30(43)33(24)31(44)21-27/h18-25,32,35-36,41-45H,4-17H2,1-3H3,(H2,40,46)/t22-,23-,24-,25+,35+,36+/m0/s1 |
| InChI Key | LVFPFIWBRYXLNE-CCNIBDGSSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C37H55Br2NO7 |
| Molecular Weight | 785.60 g/mol |
| Exact Mass | 785.23248 g/mol |
| Topological Polar Surface Area (TPSA) | 153.00 Ų |
| XlogP | 11.00 |
| Atomic LogP (AlogP) | 10.43 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 8 |
| DTXSID201046550 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9839 | 98.39% |
| Caco-2 | - | 0.8361 | 83.61% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.5871 | 58.71% |
| OATP2B1 inhibitior | - | 0.8614 | 86.14% |
| OATP1B1 inhibitior | + | 0.8915 | 89.15% |
| OATP1B3 inhibitior | + | 0.9170 | 91.70% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8072 | 80.72% |
| BSEP inhibitior | + | 0.7516 | 75.16% |
| P-glycoprotein inhibitior | + | 0.6744 | 67.44% |
| P-glycoprotein substrate | + | 0.5763 | 57.63% |
| CYP3A4 substrate | + | 0.6304 | 63.04% |
| CYP2C9 substrate | + | 0.5954 | 59.54% |
| CYP2D6 substrate | - | 0.7204 | 72.04% |
| CYP3A4 inhibition | - | 0.5777 | 57.77% |
| CYP2C9 inhibition | - | 0.6173 | 61.73% |
| CYP2C19 inhibition | - | 0.5243 | 52.43% |
| CYP2D6 inhibition | - | 0.7888 | 78.88% |
| CYP1A2 inhibition | + | 0.5531 | 55.31% |
| CYP2C8 inhibition | + | 0.5763 | 57.63% |
| CYP inhibitory promiscuity | + | 0.6192 | 61.92% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7994 | 79.94% |
| Carcinogenicity (trinary) | Non-required | 0.5646 | 56.46% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.9256 | 92.56% |
| Skin irritation | - | 0.7964 | 79.64% |
| Skin corrosion | - | 0.9266 | 92.66% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6745 | 67.45% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | - | 0.6037 | 60.37% |
| skin sensitisation | - | 0.8553 | 85.53% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.9123 | 91.23% |
| Acute Oral Toxicity (c) | III | 0.5546 | 55.46% |
| Estrogen receptor binding | + | 0.7127 | 71.27% |
| Androgen receptor binding | + | 0.8044 | 80.44% |
| Thyroid receptor binding | - | 0.5224 | 52.24% |
| Glucocorticoid receptor binding | + | 0.6910 | 69.10% |
| Aromatase binding | + | 0.5544 | 55.44% |
| PPAR gamma | + | 0.5504 | 55.04% |
| Honey bee toxicity | - | 0.9046 | 90.46% |
| Biodegradation | - | 0.7750 | 77.50% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.08% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.36% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.27% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 95.53% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.93% | 97.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.68% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.63% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.14% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.54% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.90% | 94.45% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 89.87% | 96.21% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.80% | 91.19% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.04% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.66% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.60% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.13% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.11% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.99% | 95.89% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.28% | 89.62% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.68% | 82.69% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 83.62% | 91.81% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.56% | 92.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.24% | 95.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.92% | 98.75% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.90% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.44% | 96.61% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.17% | 89.00% |
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 | 139590356 |
| LOTUS | LTS0024618 |
| wikiData | Q105157833 |