Ribocyclophane D
| Internal ID | 0bb2e517-9718-4c25-95cf-fda095607623 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | [(2R,3S,8S,13R,14S,19S)-8,19-dibutyl-10,21,24,26-tetrahydroxy-3,14-dimethyl-13-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2-tricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaenyl] acetate |
| SMILES (Canonical) | CCCCC1CCCCC(C(C2=CC(=C(C(CCCCC(C(C3=CC(=C1C(=C3)O)O)OC4C(C(C(CO4)O)O)O)C)CCCC)C(=C2)O)O)OC(=O)C)C |
| SMILES (Isomeric) | CCCC[C@H]1CCCC[C@@H]([C@H](C2=CC(=C([C@H](CCCC[C@@H]([C@H](C3=CC(=C1C(=C3)O)O)O[C@H]4[C@@H]([C@@H]([C@@H](CO4)O)O)O)C)CCCC)C(=C2)O)O)OC(=O)C)C |
| InChI | InChI=1S/C43H66O11/c1-6-8-16-28-19-13-11-15-26(4)42(54-43-40(51)39(50)36(49)24-52-43)31-22-34(47)38(35(48)23-31)29(17-9-7-2)18-12-10-14-25(3)41(53-27(5)44)30-20-32(45)37(28)33(46)21-30/h20-23,25-26,28-29,36,39-43,45-51H,6-19,24H2,1-5H3/t25-,26-,28-,29-,36+,39+,40+,41+,42+,43-/m0/s1 |
| InChI Key | PWWBCIPAUJDCLH-JPWHELPHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C43H66O11 |
| Molecular Weight | 759.00 g/mol |
| Exact Mass | 758.46051292 g/mol |
| Topological Polar Surface Area (TPSA) | 186.00 Ų |
| XlogP | 9.30 |
| Atomic LogP (AlogP) | 8.26 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 9 |
| CHEMBL4165571 |
| DTXSID201047627 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7383 | 73.83% |
| Caco-2 | - | 0.8590 | 85.90% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.8063 | 80.63% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8674 | 86.74% |
| OATP1B3 inhibitior | + | 0.8216 | 82.16% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7792 | 77.92% |
| BSEP inhibitior | + | 0.8261 | 82.61% |
| P-glycoprotein inhibitior | + | 0.7025 | 70.25% |
| P-glycoprotein substrate | + | 0.5201 | 52.01% |
| CYP3A4 substrate | + | 0.6528 | 65.28% |
| CYP2C9 substrate | - | 0.8088 | 80.88% |
| CYP2D6 substrate | - | 0.8723 | 87.23% |
| CYP3A4 inhibition | - | 0.6201 | 62.01% |
| CYP2C9 inhibition | - | 0.8593 | 85.93% |
| CYP2C19 inhibition | - | 0.7119 | 71.19% |
| CYP2D6 inhibition | - | 0.9126 | 91.26% |
| CYP1A2 inhibition | - | 0.5147 | 51.47% |
| CYP2C8 inhibition | + | 0.6576 | 65.76% |
| CYP inhibitory promiscuity | - | 0.9160 | 91.60% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.7633 | 76.33% |
| Eye corrosion | - | 0.9938 | 99.38% |
| Eye irritation | - | 0.9157 | 91.57% |
| Skin irritation | - | 0.7798 | 77.98% |
| Skin corrosion | - | 0.9521 | 95.21% |
| Ames mutagenesis | - | 0.6254 | 62.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7980 | 79.80% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.6322 | 63.22% |
| skin sensitisation | - | 0.8600 | 86.00% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.8681 | 86.81% |
| Acute Oral Toxicity (c) | III | 0.5345 | 53.45% |
| Estrogen receptor binding | + | 0.8120 | 81.20% |
| Androgen receptor binding | + | 0.7335 | 73.35% |
| Thyroid receptor binding | - | 0.5307 | 53.07% |
| Glucocorticoid receptor binding | + | 0.6766 | 67.66% |
| Aromatase binding | + | 0.5611 | 56.11% |
| PPAR gamma | + | 0.6502 | 65.02% |
| Honey bee toxicity | - | 0.8819 | 88.19% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9922 | 99.22% |
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 | 99.43% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.48% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.94% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.03% | 83.82% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.69% | 91.49% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 93.53% | 92.94% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.40% | 97.25% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 91.32% | 92.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.91% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.13% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.14% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.43% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.86% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.79% | 93.56% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.28% | 95.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.77% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.76% | 92.62% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 82.58% | 80.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.51% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.42% | 91.19% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.52% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.20% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139588674 |
| LOTUS | LTS0114620 |
| wikiData | Q105216031 |