Cylindrocyclophane E
| Internal ID | 8a998df2-00cb-4d3d-98d0-cfbbdbced855 |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids |
| IUPAC Name | [(2R,3S,8S,14S,19S)-8,19-dibutyl-10,21,24,26-tetrahydroxy-3,14-dimethyl-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(CC3=CC(=C1C(=C3)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](CC3=CC(=C1C(=C3)O)O)C)CCCC)C(=C2)O)O)OC(=O)C)C |
| InChI | InChI=1S/C38H58O6/c1-6-8-16-29-19-13-11-15-26(4)38(44-27(5)39)31-23-34(42)37(35(43)24-31)30(17-9-7-2)18-12-10-14-25(3)20-28-21-32(40)36(29)33(41)22-28/h21-26,29-30,38,40-43H,6-20H2,1-5H3/t25-,26-,29-,30-,38+/m0/s1 |
| InChI Key | FVCCCELSDGJJMK-QYBUPKPRSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C38H58O6 |
| Molecular Weight | 610.90 g/mol |
| Exact Mass | 610.42333957 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 12.10 |
| Atomic LogP (AlogP) | 10.31 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| [(2R,3S,8S,14S,19S)-8,19-dibutyl-10,21,24,26-tetrahydroxy-3,14-dimethyl-2-tricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaenyl] acetate |
| ((2R,3S,8S,14S,19S)-8,19-dibutyl-10,21,24,26-tetrahydroxy-3,14-dimethyl-2-tricyclo(18.2.2.29,12)hexacosa-1(22),9,11,20,23,25-hexaenyl) acetate |
| RefChem:130086 |
| CHEBI:218820 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9633 | 96.33% |
| Caco-2 | - | 0.7709 | 77.09% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7842 | 78.42% |
| OATP2B1 inhibitior | - | 0.8622 | 86.22% |
| OATP1B1 inhibitior | + | 0.8779 | 87.79% |
| OATP1B3 inhibitior | + | 0.8598 | 85.98% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8520 | 85.20% |
| P-glycoprotein inhibitior | + | 0.7747 | 77.47% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6128 | 61.28% |
| CYP2C9 substrate | - | 0.6025 | 60.25% |
| CYP2D6 substrate | - | 0.8243 | 82.43% |
| CYP3A4 inhibition | - | 0.6163 | 61.63% |
| CYP2C9 inhibition | + | 0.5000 | 50.00% |
| CYP2C19 inhibition | - | 0.5078 | 50.78% |
| CYP2D6 inhibition | - | 0.8123 | 81.23% |
| CYP1A2 inhibition | + | 0.5500 | 55.00% |
| CYP2C8 inhibition | + | 0.6884 | 68.84% |
| CYP inhibitory promiscuity | + | 0.5099 | 50.99% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8134 | 81.34% |
| Carcinogenicity (trinary) | Non-required | 0.7345 | 73.45% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.9028 | 90.28% |
| Skin irritation | - | 0.7337 | 73.37% |
| Skin corrosion | - | 0.8869 | 88.69% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7789 | 77.89% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5035 | 50.35% |
| skin sensitisation | - | 0.8036 | 80.36% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.5414 | 54.14% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6052 | 60.52% |
| Acute Oral Toxicity (c) | III | 0.4095 | 40.95% |
| Estrogen receptor binding | + | 0.7154 | 71.54% |
| Androgen receptor binding | + | 0.7689 | 76.89% |
| Thyroid receptor binding | - | 0.6091 | 60.91% |
| Glucocorticoid receptor binding | + | 0.7126 | 71.26% |
| Aromatase binding | - | 0.5452 | 54.52% |
| PPAR gamma | + | 0.5255 | 52.55% |
| Honey bee toxicity | - | 0.9114 | 91.14% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.88% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.62% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.36% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.41% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.14% | 99.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.03% | 92.94% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.94% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.23% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.27% | 97.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.93% | 92.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.54% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.78% | 86.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.11% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.04% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.63% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.43% | 91.19% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.86% | 83.82% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 102306484 |
| LOTUS | LTS0005778 |
| wikiData | Q105002255 |