Cyclosporine U
| Internal ID | e1e0adc2-cb30-415d-9d52-836f3089cb00 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Peptoid-peptide hybrids > Cyclosporins |
| IUPAC Name | 30-ethyl-33-(1-hydroxy-2-methylhex-4-enyl)-1,4,7,10,12,15,25,28-octamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C61H109N11O12/c1-24-26-27-39(15)51(74)50-56(79)64-42(25-2)58(81)67(18)32-47(73)68(19)44(29-34(5)6)54(77)66-48(37(11)12)55(78)65-43(28-33(3)4)53(76)62-40(16)52(75)63-41(17)57(80)69(20)45(30-35(7)8)59(82)70(21)46(31-36(9)10)60(83)71(22)49(38(13)14)61(84)72(50)23/h24,26,33-46,48-51,74H,25,27-32H2,1-23H3,(H,62,76)(H,63,75)(H,64,79)(H,65,78)(H,66,77) |
| InChI Key | FWMBRFVXLUJFCT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C61H109N11O12 |
| Molecular Weight | 1188.60 g/mol |
| Exact Mass | 1187.82571795 g/mol |
| Topological Polar Surface Area (TPSA) | 288.00 Ų |
| XlogP | 7.30 |
| Atomic LogP (AlogP) | 2.93 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6464 | 64.64% |
| Caco-2 | - | 0.8581 | 85.81% |
| Blood Brain Barrier | - | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.5714 | 57.14% |
| OATP2B1 inhibitior | - | 0.8558 | 85.58% |
| OATP1B1 inhibitior | - | 0.6542 | 65.42% |
| OATP1B3 inhibitior | - | 0.5699 | 56.99% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9673 | 96.73% |
| P-glycoprotein inhibitior | + | 0.7427 | 74.27% |
| P-glycoprotein substrate | + | 0.8085 | 80.85% |
| CYP3A4 substrate | + | 0.7717 | 77.17% |
| CYP2C9 substrate | - | 0.8284 | 82.84% |
| CYP2D6 substrate | - | 0.8475 | 84.75% |
| CYP3A4 inhibition | - | 0.6112 | 61.12% |
| CYP2C9 inhibition | - | 0.9230 | 92.30% |
| CYP2C19 inhibition | - | 0.9026 | 90.26% |
| CYP2D6 inhibition | - | 0.9265 | 92.65% |
| CYP1A2 inhibition | - | 0.9045 | 90.45% |
| CYP2C8 inhibition | + | 0.5902 | 59.02% |
| CYP inhibitory promiscuity | - | 0.9968 | 99.68% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.5869 | 58.69% |
| Eye corrosion | - | 0.9848 | 98.48% |
| Eye irritation | - | 0.8988 | 89.88% |
| Skin irritation | - | 0.7606 | 76.06% |
| Skin corrosion | - | 0.9104 | 91.04% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3921 | 39.21% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.8557 | 85.57% |
| skin sensitisation | - | 0.8771 | 87.71% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.7388 | 73.88% |
| Acute Oral Toxicity (c) | III | 0.7726 | 77.26% |
| Estrogen receptor binding | + | 0.7810 | 78.10% |
| Androgen receptor binding | + | 0.7260 | 72.60% |
| Thyroid receptor binding | + | 0.6357 | 63.57% |
| Glucocorticoid receptor binding | + | 0.7179 | 71.79% |
| Aromatase binding | + | 0.6123 | 61.23% |
| PPAR gamma | + | 0.8029 | 80.29% |
| Honey bee toxicity | - | 0.7506 | 75.06% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | - | 0.5926 | 59.26% |
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 |
|---|---|---|---|---|
| CHEMBL1949 | P62937 | Cyclophilin A | 99.60% | 98.57% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.86% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.31% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.66% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.12% | 94.75% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.47% | 90.08% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 91.46% | 92.12% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.16% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.51% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.62% | 97.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 88.50% | 93.67% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 88.48% | 95.71% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.29% | 90.71% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 87.67% | 96.31% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.80% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.71% | 99.23% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.48% | 95.93% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.25% | 96.47% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 84.02% | 92.32% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 83.56% | 90.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.54% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.88% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.23% | 90.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.91% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.78% | 89.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.06% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 75015857 |
| LOTUS | LTS0118783 |
| wikiData | Q105003404 |