Carbamidocyclophane T
| Internal ID | e497f559-c197-43e6-995b-cd6d34929c2a |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids |
| IUPAC Name | [(2R,3S,8R,13R,14S,19R)-19-(4-bromobutyl)-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) | CC1CCCCC(C2=C(C=C(C=C2O)C(C(CCCCC(C3=C(C=C(C1O)C=C3O)O)CCCC(Br)Br)C)OC(=O)N)O)CCCCBr |
| 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(Br)Br)C)OC(=O)N)O)CCCCBr |
| InChI | InChI=1S/C37H54Br3NO7/c1-22-10-3-5-12-24(14-7-8-17-38)33-30(44)20-27(21-31(33)45)36(48-37(41)47)23(2)11-4-6-13-25(15-9-16-32(39)40)34-28(42)18-26(35(22)46)19-29(34)43/h18-25,32,35-36,42-46H,3-17H2,1-2H3,(H2,41,47)/t22-,23-,24+,25+,35+,36+/m0/s1 |
| InChI Key | RSYMSFYFRRTHOX-IULTZZOBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C37H54Br3NO7 |
| Molecular Weight | 864.50 g/mol |
| Exact Mass | 863.14299 g/mol |
| Topological Polar Surface Area (TPSA) | 154.00 Ų |
| XlogP | 10.90 |
| Atomic LogP (AlogP) | 10.80 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 9 |
| DTXSID901334013 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9743 | 97.43% |
| Caco-2 | - | 0.8457 | 84.57% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6901 | 69.01% |
| OATP2B1 inhibitior | - | 0.7208 | 72.08% |
| OATP1B1 inhibitior | + | 0.8983 | 89.83% |
| OATP1B3 inhibitior | + | 0.9244 | 92.44% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7410 | 74.10% |
| P-glycoprotein inhibitior | + | 0.6718 | 67.18% |
| P-glycoprotein substrate | + | 0.5872 | 58.72% |
| CYP3A4 substrate | + | 0.6391 | 63.91% |
| CYP2C9 substrate | + | 0.5954 | 59.54% |
| CYP2D6 substrate | - | 0.7204 | 72.04% |
| CYP3A4 inhibition | - | 0.5862 | 58.62% |
| CYP2C9 inhibition | - | 0.6906 | 69.06% |
| CYP2C19 inhibition | - | 0.5264 | 52.64% |
| CYP2D6 inhibition | - | 0.7844 | 78.44% |
| CYP1A2 inhibition | + | 0.5824 | 58.24% |
| CYP2C8 inhibition | + | 0.5581 | 55.81% |
| CYP inhibitory promiscuity | - | 0.5419 | 54.19% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8182 | 81.82% |
| Carcinogenicity (trinary) | Non-required | 0.5692 | 56.92% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.9259 | 92.59% |
| Skin irritation | - | 0.7926 | 79.26% |
| Skin corrosion | - | 0.9336 | 93.36% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6828 | 68.28% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.6090 | 60.90% |
| skin sensitisation | - | 0.8553 | 85.53% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.9371 | 93.71% |
| Acute Oral Toxicity (c) | III | 0.5985 | 59.85% |
| Estrogen receptor binding | + | 0.7078 | 70.78% |
| Androgen receptor binding | + | 0.7817 | 78.17% |
| Thyroid receptor binding | - | 0.5408 | 54.08% |
| Glucocorticoid receptor binding | + | 0.6438 | 64.38% |
| Aromatase binding | + | 0.5310 | 53.10% |
| PPAR gamma | + | 0.5518 | 55.18% |
| Honey bee toxicity | - | 0.8584 | 85.84% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| 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 | 98.60% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.39% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.74% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 95.98% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.05% | 97.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 93.81% | 96.21% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.60% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.60% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.43% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.64% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.56% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.11% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.28% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.23% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.03% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.93% | 97.25% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.25% | 89.62% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.10% | 93.18% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.81% | 92.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.10% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.29% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.21% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.51% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139590357 |
| LOTUS | LTS0228946 |
| wikiData | Q105244964 |