ritterazine X
| Internal ID | bf031f3f-8a1b-421d-8e45-a07c25f1140d |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds |
| IUPAC Name | |
| SMILES (Canonical) | CC1C2C(CC3(C2(C)O)C4CCC5CC6=NC7=C(CC8CCC9C(C8(C7)C)CC(C2(C9=CC7C2C(C2(O7)CC(CO2)(C)CO)C)C)O)N=C6CC5(C4CC3=O)C)OC11CCC(O1)(C)C |
| SMILES (Isomeric) | C[C@H]1[C@H]2[C@H](C[C@]3([C@@]2(C)O)[C@@H]4CC[C@H]5CC6=NC7=C(C[C@@H]8CC[C@@H]9[C@H]([C@]8(C7)C)C[C@H]([C@]2(C9=C[C@H]7[C@@H]2[C@@H]([C@]2(O7)C[C@](CO2)(C)CO)C)C)O)N=C6C[C@@]5([C@H]4CC3=O)C)O[C@]11CCC(O1)(C)C |
| InChI | InChI=1S/C54H76N2O8/c1-27-44-40(62-54(27)24-47(5,25-57)26-61-54)18-34-31-12-10-29-16-36-38(21-48(29,6)33(31)19-42(58)50(34,44)8)55-37-17-30-11-13-32-35(49(30,7)22-39(37)56-36)20-43(59)52(32)23-41-45(51(52,9)60)28(2)53(63-41)15-14-46(3,4)64-53/h18,27-33,35,40-42,44-45,57-58,60H,10-17,19-26H2,1-9H3/t27-,28-,29-,30-,31+,32+,33+,35-,40-,41-,42+,44-,45-,47+,48-,49-,50+,51-,52-,53-,54+/m0/s1 |
| InChI Key | STPNIDKIOZIHNN-JXUVCBQLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C54H76N2O8 |
| Molecular Weight | 881.20 g/mol |
| Exact Mass | 880.56016739 g/mol |
| Topological Polar Surface Area (TPSA) | 141.00 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 7.50 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| CHEMBL403307 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9902 | 99.02% |
| Caco-2 | - | 0.8545 | 85.45% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6163 | 61.63% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8261 | 82.61% |
| OATP1B3 inhibitior | + | 0.9280 | 92.80% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9660 | 96.60% |
| P-glycoprotein inhibitior | + | 0.7561 | 75.61% |
| P-glycoprotein substrate | + | 0.7483 | 74.83% |
| CYP3A4 substrate | + | 0.7584 | 75.84% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8267 | 82.67% |
| CYP3A4 inhibition | - | 0.6436 | 64.36% |
| CYP2C9 inhibition | - | 0.8684 | 86.84% |
| CYP2C19 inhibition | - | 0.8597 | 85.97% |
| CYP2D6 inhibition | - | 0.8967 | 89.67% |
| CYP1A2 inhibition | - | 0.5862 | 58.62% |
| CYP2C8 inhibition | + | 0.7951 | 79.51% |
| CYP inhibitory promiscuity | - | 0.7919 | 79.19% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5054 | 50.54% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.9045 | 90.45% |
| Skin irritation | - | 0.7058 | 70.58% |
| Skin corrosion | - | 0.9342 | 93.42% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6619 | 66.19% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.5554 | 55.54% |
| skin sensitisation | - | 0.8344 | 83.44% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.5850 | 58.50% |
| Acute Oral Toxicity (c) | III | 0.6445 | 64.45% |
| Estrogen receptor binding | + | 0.8131 | 81.31% |
| Androgen receptor binding | + | 0.7742 | 77.42% |
| Thyroid receptor binding | + | 0.5591 | 55.91% |
| Glucocorticoid receptor binding | + | 0.7837 | 78.37% |
| Aromatase binding | + | 0.6556 | 65.56% |
| PPAR gamma | + | 0.8067 | 80.67% |
| Honey bee toxicity | - | 0.7049 | 70.49% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9442 | 94.42% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.40% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.78% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.48% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.33% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.05% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.96% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.68% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.29% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.67% | 95.56% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 89.39% | 97.53% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.71% | 86.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.62% | 89.34% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 88.51% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.43% | 94.45% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 86.57% | 98.46% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 86.08% | 95.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.03% | 82.69% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.10% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.04% | 92.94% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.13% | 92.62% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 82.90% | 98.99% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.28% | 96.90% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 81.92% | 96.39% |
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 | 44448164 |
| LOTUS | LTS0223946 |
| wikiData | Q105260488 |