Carbamidocyclophane N
| Internal ID | dec22389-fc83-44c1-adac-64cc9216ae14 |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids |
| IUPAC Name | [(2R,3S,8R,13R,14S,19R)-8,19-bis(4-bromobutyl)-13-carbamoyloxy-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/c1-23-11-3-5-13-25(15-7-9-17-39)34-31(45)21-28(22-32(34)46)36(50-38(42)48)24(2)12-4-6-14-26(16-8-10-18-40)33-29(43)19-27(20-30(33)44)35(23)49-37(41)47/h19-26,35-36,43-46H,3-18H2,1-2H3,(H2,41,47)(H2,42,48)/t23-,24-,25+,26+,35+,36+/m0/s1 |
| InChI Key | WRARFMLYIOUCLD-LHTGRSOQSA-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 | 10.00 |
| Atomic LogP (AlogP) | 10.19 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 10 |
| DTXSID201236345 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9204 | 92.04% |
| Caco-2 | - | 0.8454 | 84.54% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7319 | 73.19% |
| OATP2B1 inhibitior | - | 0.7207 | 72.07% |
| OATP1B1 inhibitior | + | 0.9267 | 92.67% |
| OATP1B3 inhibitior | + | 0.9249 | 92.49% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.7053 | 70.53% |
| P-glycoprotein inhibitior | + | 0.7239 | 72.39% |
| P-glycoprotein substrate | - | 0.6186 | 61.86% |
| CYP3A4 substrate | + | 0.5614 | 56.14% |
| CYP2C9 substrate | + | 0.5878 | 58.78% |
| CYP2D6 substrate | - | 0.7285 | 72.85% |
| CYP3A4 inhibition | - | 0.5377 | 53.77% |
| CYP2C9 inhibition | - | 0.7611 | 76.11% |
| CYP2C19 inhibition | - | 0.5861 | 58.61% |
| CYP2D6 inhibition | - | 0.8194 | 81.94% |
| CYP1A2 inhibition | - | 0.5742 | 57.42% |
| CYP2C8 inhibition | + | 0.5295 | 52.95% |
| CYP inhibitory promiscuity | - | 0.7328 | 73.28% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8234 | 82.34% |
| Carcinogenicity (trinary) | Non-required | 0.5359 | 53.59% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.9099 | 90.99% |
| Skin irritation | - | 0.8081 | 80.81% |
| Skin corrosion | - | 0.9344 | 93.44% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7205 | 72.05% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5715 | 57.15% |
| skin sensitisation | - | 0.8905 | 89.05% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.9154 | 91.54% |
| Acute Oral Toxicity (c) | III | 0.6232 | 62.32% |
| Estrogen receptor binding | + | 0.7369 | 73.69% |
| Androgen receptor binding | + | 0.7792 | 77.92% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6412 | 64.12% |
| Aromatase binding | + | 0.5476 | 54.76% |
| PPAR gamma | + | 0.6207 | 62.07% |
| Honey bee toxicity | - | 0.9323 | 93.23% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.60% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.12% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 97.00% | 92.94% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 95.07% | 96.21% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.25% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.88% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.07% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.17% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.00% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.47% | 86.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.26% | 92.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.24% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.86% | 91.19% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.23% | 95.50% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 81.51% | 97.53% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.28% | 98.75% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.91% | 89.62% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.77% | 97.25% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.13% | 93.18% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139590351 |
| LOTUS | LTS0034680 |
| wikiData | Q105311130 |