Cylindrocyclophane B
| Internal ID | 9195097f-49d5-41b1-8247-98c1808136f0 |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids |
| IUPAC Name | [(2R,3S,8S,13R,14S,19S)-8,19-dibutyl-10,13,21,24,26-pentahydroxy-3,14-dimethyl-2-tricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaenyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H58O7/c1-6-8-16-27-19-13-11-15-25(4)38(45-26(5)39)30-22-33(42)36(34(43)23-30)28(17-9-7-2)18-12-10-14-24(3)37(44)29-20-31(40)35(27)32(41)21-29/h20-25,27-28,37-38,40-44H,6-19H2,1-5H3/t24-,25-,27-,28-,37+,38+/m0/s1 |
| InChI Key | NUTUTERKXLKYNP-KZSBEIIZSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C38H58O7 |
| Molecular Weight | 626.90 g/mol |
| Exact Mass | 626.41825418 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 10.80 |
| Atomic LogP (AlogP) | 9.80 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 7 |
| CHEMBL3787195 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9720 | 97.20% |
| Caco-2 | - | 0.8017 | 80.17% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.8259 | 82.59% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8807 | 88.07% |
| OATP1B3 inhibitior | + | 0.8306 | 83.06% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.7261 | 72.61% |
| P-glycoprotein inhibitior | + | 0.7429 | 74.29% |
| P-glycoprotein substrate | - | 0.6019 | 60.19% |
| CYP3A4 substrate | + | 0.5912 | 59.12% |
| CYP2C9 substrate | - | 0.6012 | 60.12% |
| CYP2D6 substrate | - | 0.8068 | 80.68% |
| CYP3A4 inhibition | - | 0.6114 | 61.14% |
| CYP2C9 inhibition | - | 0.5534 | 55.34% |
| CYP2C19 inhibition | - | 0.5569 | 55.69% |
| CYP2D6 inhibition | - | 0.8380 | 83.80% |
| CYP1A2 inhibition | + | 0.5917 | 59.17% |
| CYP2C8 inhibition | + | 0.6172 | 61.72% |
| CYP inhibitory promiscuity | - | 0.5583 | 55.83% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8434 | 84.34% |
| Carcinogenicity (trinary) | Non-required | 0.7228 | 72.28% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.9149 | 91.49% |
| Skin irritation | - | 0.7520 | 75.20% |
| Skin corrosion | - | 0.8915 | 89.15% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6725 | 67.25% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.6162 | 61.62% |
| skin sensitisation | - | 0.8094 | 80.94% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5884 | 58.84% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7930 | 79.30% |
| Acute Oral Toxicity (c) | III | 0.4514 | 45.14% |
| Estrogen receptor binding | + | 0.7207 | 72.07% |
| Androgen receptor binding | + | 0.7676 | 76.76% |
| Thyroid receptor binding | - | 0.5776 | 57.76% |
| Glucocorticoid receptor binding | + | 0.6945 | 69.45% |
| Aromatase binding | - | 0.5343 | 53.43% |
| PPAR gamma | + | 0.5180 | 51.80% |
| Honey bee toxicity | - | 0.9322 | 93.22% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.51% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.34% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.88% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.52% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.96% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.58% | 97.25% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.30% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.38% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.87% | 97.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.22% | 92.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.17% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.90% | 86.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.76% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.09% | 91.19% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.76% | 95.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.63% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.34% | 89.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.94% | 82.69% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.04% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21726857 |
| LOTUS | LTS0025779 |
| wikiData | Q105186021 |