Merocyclophane C
| Internal ID | 5444ff42-b3ce-4d37-9703-c1ddacd690be |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids |
| IUPAC Name | (2R,8S,13R,19R)-8-butyl-19-(4-hydroxybutyl)-2,13-dimethyltricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaene-10,21,24,26-tetrol |
| SMILES (Canonical) | CCCCC1CCCCCC(C2=CC(=C(C(CCCCCC(C3=CC(=C1C(=C3)O)O)C)CCCCO)C(=C2)O)O)C |
| SMILES (Isomeric) | CCCC[C@H]1CCCCC[C@H](C2=CC(=C([C@H](CCCCC[C@H](C3=CC(=C1C(=C3)O)O)C)CCCCO)C(=C2)O)O)C |
| InChI | InChI=1S/C36H56O5/c1-4-5-16-27-17-10-6-8-14-26(3)30-23-33(40)36(34(41)24-30)28(19-12-13-20-37)18-11-7-9-15-25(2)29-21-31(38)35(27)32(39)22-29/h21-28,37-41H,4-20H2,1-3H3/t25-,26-,27+,28-/m1/s1 |
| InChI Key | HSRXNKIXELDMBE-ZZXHUEHTSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C36H56O5 |
| Molecular Weight | 568.80 g/mol |
| Exact Mass | 568.41277488 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 11.40 |
| Atomic LogP (AlogP) | 9.85 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 7 |
| CHEMBL4246728 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9839 | 98.39% |
| Caco-2 | - | 0.7413 | 74.13% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6645 | 66.45% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8638 | 86.38% |
| OATP1B3 inhibitior | + | 0.8567 | 85.67% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7542 | 75.42% |
| BSEP inhibitior | + | 0.7345 | 73.45% |
| P-glycoprotein inhibitior | + | 0.7358 | 73.58% |
| P-glycoprotein substrate | - | 0.6257 | 62.57% |
| CYP3A4 substrate | + | 0.5058 | 50.58% |
| CYP2C9 substrate | - | 0.5979 | 59.79% |
| CYP2D6 substrate | - | 0.6718 | 67.18% |
| CYP3A4 inhibition | + | 0.7754 | 77.54% |
| CYP2C9 inhibition | - | 0.7936 | 79.36% |
| CYP2C19 inhibition | - | 0.7321 | 73.21% |
| CYP2D6 inhibition | - | 0.8249 | 82.49% |
| CYP1A2 inhibition | + | 0.6433 | 64.33% |
| CYP2C8 inhibition | + | 0.5883 | 58.83% |
| CYP inhibitory promiscuity | - | 0.7230 | 72.30% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.7665 | 76.65% |
| Eye corrosion | - | 0.9927 | 99.27% |
| Eye irritation | - | 0.9319 | 93.19% |
| Skin irritation | - | 0.7564 | 75.64% |
| Skin corrosion | - | 0.9306 | 93.06% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7339 | 73.39% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.6114 | 61.14% |
| skin sensitisation | - | 0.8034 | 80.34% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.7615 | 76.15% |
| Acute Oral Toxicity (c) | III | 0.7160 | 71.60% |
| Estrogen receptor binding | + | 0.7628 | 76.28% |
| Androgen receptor binding | + | 0.7196 | 71.96% |
| Thyroid receptor binding | + | 0.5516 | 55.16% |
| Glucocorticoid receptor binding | + | 0.6121 | 61.21% |
| Aromatase binding | + | 0.5216 | 52.16% |
| PPAR gamma | + | 0.5960 | 59.60% |
| Honey bee toxicity | - | 0.9817 | 98.17% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6042 | 60.42% |
| Fish aquatic toxicity | + | 0.9873 | 98.73% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.08% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.74% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.61% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.43% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.21% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.20% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.74% | 97.25% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.88% | 95.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.18% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.02% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.21% | 92.88% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.12% | 91.49% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 83.45% | 97.23% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.78% | 89.62% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 82.36% | 95.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.02% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.70% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.32% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.00% | 99.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.29% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139588675 |
| LOTUS | LTS0228772 |
| wikiData | Q105110381 |