Cylindrocyclophane C
| Internal ID | 41adb14e-480b-4913-9a8f-1f99430dc462 |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids |
| IUPAC Name | (2R,3S,8S,14S,19S)-8,19-dibutyl-3,14-dimethyltricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,21,24,26-pentol |
| SMILES (Canonical) | CCCCC1CCCCC(C(C2=CC(=C(C(CCCCC(CC3=CC(=C1C(=C3)O)O)C)CCCC)C(=C2)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 |
| InChI | InChI=1S/C36H56O5/c1-5-7-15-27-18-12-10-14-25(4)36(41)29-22-32(39)35(33(40)23-29)28(16-8-6-2)17-11-9-13-24(3)19-26-20-30(37)34(27)31(38)21-26/h20-25,27-28,36-41H,5-19H2,1-4H3/t24-,25-,27-,28-,36+/m0/s1 |
| InChI Key | MKFOXUCAURYWKB-QAKYITFQSA-N |
| Popularity | 2 references 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 | 11.50 |
| Atomic LogP (AlogP) | 9.74 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 6 |
| CHEMBL1224867 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9746 | 97.46% |
| Caco-2 | - | 0.7375 | 73.75% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7482 | 74.82% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8858 | 88.58% |
| OATP1B3 inhibitior | + | 0.8887 | 88.87% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.6594 | 65.94% |
| P-glycoprotein inhibitior | + | 0.7153 | 71.53% |
| P-glycoprotein substrate | - | 0.5201 | 52.01% |
| CYP3A4 substrate | + | 0.5486 | 54.86% |
| CYP2C9 substrate | + | 0.6144 | 61.44% |
| CYP2D6 substrate | + | 0.3881 | 38.81% |
| CYP3A4 inhibition | + | 0.5420 | 54.20% |
| CYP2C9 inhibition | - | 0.6280 | 62.80% |
| CYP2C19 inhibition | - | 0.6097 | 60.97% |
| CYP2D6 inhibition | - | 0.7665 | 76.65% |
| CYP1A2 inhibition | + | 0.6716 | 67.16% |
| CYP2C8 inhibition | + | 0.6453 | 64.53% |
| CYP inhibitory promiscuity | + | 0.5855 | 58.55% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7634 | 76.34% |
| Carcinogenicity (trinary) | Non-required | 0.7344 | 73.44% |
| Eye corrosion | - | 0.9808 | 98.08% |
| Eye irritation | - | 0.9203 | 92.03% |
| Skin irritation | - | 0.7034 | 70.34% |
| Skin corrosion | - | 0.6441 | 64.41% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7838 | 78.38% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.6020 | 60.20% |
| skin sensitisation | - | 0.7258 | 72.58% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | - | 0.5619 | 56.19% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.7661 | 76.61% |
| Acute Oral Toxicity (c) | III | 0.5978 | 59.78% |
| Estrogen receptor binding | + | 0.7140 | 71.40% |
| Androgen receptor binding | + | 0.7367 | 73.67% |
| Thyroid receptor binding | - | 0.5085 | 50.85% |
| Glucocorticoid receptor binding | + | 0.6668 | 66.68% |
| Aromatase binding | - | 0.5145 | 51.45% |
| PPAR gamma | - | 0.4836 | 48.36% |
| Honey bee toxicity | - | 0.9598 | 95.98% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.7432 | 74.32% |
| 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 | 98.03% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.88% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.93% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.15% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.82% | 92.94% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.71% | 93.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.58% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.51% | 97.25% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.22% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.01% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.95% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.85% | 99.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.75% | 100.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.00% | 97.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 49866350 |
| LOTUS | LTS0055052 |
| wikiData | Q105165932 |