Ribocyclophane C
| Internal ID | 7468dc89-aea3-4089-afe8-971322ff904f |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | (2R,3S,8S,14S,19S)-8,19-dibutyl-3,14-dimethyl-2-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxytricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaene-10,21,24,26-tetrol |
| SMILES (Canonical) | CCCCC1CCCCC(C(C2=CC(=C(C(CCCCC(CC3=CC(=C1C(=C3)O)O)C)CCCC)C(=C2)O)O)OC4C(C(C(CO4)O)O)O)C |
| SMILES (Isomeric) | CCCC[C@H]1CCCC[C@@H]([C@H](C2=CC(=C([C@H](CCCC[C@@H](CC3=CC(=C1C(=C3)O)O)C)CCCC)C(=C2)O)O)O[C@H]4[C@@H]([C@@H]([C@@H](CO4)O)O)O)C |
| InChI | InChI=1S/C41H64O9/c1-5-7-15-28-18-12-10-14-26(4)40(50-41-39(48)38(47)35(46)24-49-41)30-22-33(44)37(34(45)23-30)29(16-8-6-2)17-11-9-13-25(3)19-27-20-31(42)36(28)32(43)21-27/h20-23,25-26,28-29,35,38-48H,5-19,24H2,1-4H3/t25-,26-,28-,29-,35+,38+,39+,40+,41-/m0/s1 |
| InChI Key | OVFNKDBPAHWGCH-JIXPCORFSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C41H64O9 |
| Molecular Weight | 700.90 g/mol |
| Exact Mass | 700.45503361 g/mol |
| Topological Polar Surface Area (TPSA) | 160.00 Ų |
| XlogP | 10.00 |
| Atomic LogP (AlogP) | 8.20 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 8 |
| CHEMBL4175668 |
| DTXSID101047379 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6724 | 67.24% |
| Caco-2 | - | 0.8356 | 83.56% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7455 | 74.55% |
| OATP2B1 inhibitior | - | 0.8616 | 86.16% |
| OATP1B1 inhibitior | + | 0.8715 | 87.15% |
| OATP1B3 inhibitior | + | 0.8472 | 84.72% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7292 | 72.92% |
| BSEP inhibitior | + | 0.7906 | 79.06% |
| P-glycoprotein inhibitior | + | 0.6834 | 68.34% |
| P-glycoprotein substrate | + | 0.5912 | 59.12% |
| CYP3A4 substrate | + | 0.6505 | 65.05% |
| CYP2C9 substrate | - | 0.5966 | 59.66% |
| CYP2D6 substrate | - | 0.8009 | 80.09% |
| CYP3A4 inhibition | - | 0.6780 | 67.80% |
| CYP2C9 inhibition | - | 0.8561 | 85.61% |
| CYP2C19 inhibition | - | 0.7185 | 71.85% |
| CYP2D6 inhibition | - | 0.9138 | 91.38% |
| CYP1A2 inhibition | - | 0.5839 | 58.39% |
| CYP2C8 inhibition | + | 0.7460 | 74.60% |
| CYP inhibitory promiscuity | - | 0.8955 | 89.55% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.7481 | 74.81% |
| Eye corrosion | - | 0.9930 | 99.30% |
| Eye irritation | - | 0.9201 | 92.01% |
| Skin irritation | - | 0.7800 | 78.00% |
| Skin corrosion | - | 0.9456 | 94.56% |
| Ames mutagenesis | - | 0.5854 | 58.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8775 | 87.75% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.6322 | 63.22% |
| skin sensitisation | - | 0.8630 | 86.30% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.8474 | 84.74% |
| Acute Oral Toxicity (c) | III | 0.5691 | 56.91% |
| Estrogen receptor binding | + | 0.7460 | 74.60% |
| Androgen receptor binding | + | 0.7093 | 70.93% |
| Thyroid receptor binding | - | 0.5682 | 56.82% |
| Glucocorticoid receptor binding | + | 0.6222 | 62.22% |
| Aromatase binding | + | 0.5312 | 53.12% |
| PPAR gamma | + | 0.5957 | 59.57% |
| Honey bee toxicity | - | 0.8789 | 87.89% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6632 | 66.32% |
| Fish aquatic toxicity | + | 0.9890 | 98.90% |
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 | 99.49% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.03% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.95% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 94.26% | 92.94% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.83% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.58% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.24% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.81% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.80% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.49% | 93.56% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 87.43% | 83.57% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.15% | 95.93% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 86.36% | 80.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.08% | 95.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.95% | 92.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.86% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.17% | 86.33% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.90% | 83.82% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.28% | 89.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.87% | 89.62% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.24% | 96.37% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139588669 |
| LOTUS | LTS0012518 |
| wikiData | Q105200689 |