Ritterazine O
| Internal ID | 19020df4-1fe5-4db8-bc0c-decbee154cd7 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds |
| IUPAC Name | |
| SMILES (Canonical) | CC1C2C(CC3(C2(C)O)C4CCC5CC6=C(CC5(C4CC3=O)C)N=C7CC8CCC9C(C8(CC7=N6)C)CC(=O)C92CC3C(C2(C)O)C(C2(O3)CCC(O2)(C)C)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=C(C[C@@]5([C@H]4CC3=O)C)N=C7C[C@@H]8CC[C@@H]9[C@H]([C@]8(CC7=N6)C)CC(=O)[C@]92C[C@H]3[C@@H]([C@]2(C)O)[C@@H]([C@]2(O3)CCC(O2)(C)C)C)O[C@@]11CCC(O1)(C)C |
| InChI | InChI=1S/C54H76N2O8/c1-27-43-39(61-53(27)17-15-45(3,4)63-53)25-51(49(43,9)59)31-13-11-29-19-35-37(23-47(29,7)33(31)21-41(51)57)55-36-20-30-12-14-32-34(48(30,8)24-38(36)56-35)22-42(58)52(32)26-40-44(50(52,10)60)28(2)54(62-40)18-16-46(5,6)64-54/h27-34,39-40,43-44,59-60H,11-26H2,1-10H3/t27-,28-,29-,30-,31+,32+,33-,34+,39-,40-,43-,44-,47-,48-,49-,50-,51-,52-,53+,54-/m0/s1 |
| InChI Key | MIQUPVBPSWJECM-VSWHXFTMSA-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) | 137.00 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 8.07 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| CHEMBL255504 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9793 | 97.93% |
| Caco-2 | - | 0.8508 | 85.08% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6866 | 68.66% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8739 | 87.39% |
| OATP1B3 inhibitior | + | 0.8856 | 88.56% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6321 | 63.21% |
| BSEP inhibitior | + | 0.9624 | 96.24% |
| P-glycoprotein inhibitior | + | 0.7550 | 75.50% |
| P-glycoprotein substrate | - | 0.5586 | 55.86% |
| CYP3A4 substrate | + | 0.7086 | 70.86% |
| CYP2C9 substrate | - | 0.7925 | 79.25% |
| CYP2D6 substrate | - | 0.8128 | 81.28% |
| CYP3A4 inhibition | - | 0.9324 | 93.24% |
| CYP2C9 inhibition | - | 0.9104 | 91.04% |
| CYP2C19 inhibition | - | 0.8847 | 88.47% |
| CYP2D6 inhibition | - | 0.9117 | 91.17% |
| CYP1A2 inhibition | - | 0.7119 | 71.19% |
| CYP2C8 inhibition | + | 0.4667 | 46.67% |
| CYP inhibitory promiscuity | - | 0.9380 | 93.80% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6513 | 65.13% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.9013 | 90.13% |
| Skin irritation | - | 0.7593 | 75.93% |
| Skin corrosion | - | 0.9168 | 91.68% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3959 | 39.59% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.5552 | 55.52% |
| skin sensitisation | - | 0.8514 | 85.14% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.6668 | 66.68% |
| Acute Oral Toxicity (c) | III | 0.5794 | 57.94% |
| Estrogen receptor binding | + | 0.7925 | 79.25% |
| Androgen receptor binding | + | 0.7775 | 77.75% |
| Thyroid receptor binding | + | 0.5638 | 56.38% |
| Glucocorticoid receptor binding | + | 0.7547 | 75.47% |
| Aromatase binding | + | 0.6462 | 64.62% |
| PPAR gamma | + | 0.7969 | 79.69% |
| Honey bee toxicity | - | 0.8279 | 82.79% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9276 | 92.76% |
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 | 95.65% | 85.14% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 93.11% | 98.99% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.16% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.86% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.10% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.41% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.32% | 94.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.52% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.31% | 96.38% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 85.24% | 98.46% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 84.69% | 98.00% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 84.46% | 91.23% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 83.22% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.33% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.23% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.12% | 86.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.19% | 93.04% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.56% | 96.43% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.13% | 97.09% |
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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| PubChem | 44448240 |
| LOTUS | LTS0067781 |
| wikiData | Q105165176 |