Ritterazine V
| Internal ID | ef14fc0f-146c-482f-ac5d-c513e19e4698 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds |
| IUPAC Name | |
| SMILES (Canonical) | CC1C2C(CC3(C2(C)C)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(CO1)(C)O |
| 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)CC(=O)[C@]92C[C@H]7[C@@H](C2(C)C)[C@@H]([C@]2(O7)CC[C@](CO2)(C)O)C)N=C6C[C@@]5([C@H]4CC3=O)C)O[C@@]11CCC(O1)(C)C |
| InChI | InChI=1S/C55H78N2O8/c1-28-44-40(63-54(28)18-16-48(7,60)27-62-54)25-52(47(44,5)6)32-13-11-30-19-36-38(23-49(30,8)34(32)21-42(52)58)56-37-20-31-12-14-33-35(50(31,9)24-39(37)57-36)22-43(59)53(33)26-41-45(51(53,10)61)29(2)55(64-41)17-15-46(3,4)65-55/h28-35,40-41,44-45,60-61H,11-27H2,1-10H3/t28-,29-,30-,31-,32+,33+,34+,35-,40-,41-,44-,45-,48-,49-,50-,51-,52-,53-,54+,55+/m0/s1 |
| InChI Key | CZHLUVBABOFWQX-DECOWFQDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C55H78N2O8 |
| Molecular Weight | 895.20 g/mol |
| Exact Mass | 894.57581745 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | 7.00 |
| Atomic LogP (AlogP) | 8.32 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| CHEMBL255162 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9813 | 98.13% |
| Caco-2 | - | 0.8511 | 85.11% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5438 | 54.38% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8623 | 86.23% |
| OATP1B3 inhibitior | + | 0.8911 | 89.11% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.5614 | 56.14% |
| BSEP inhibitior | + | 0.9559 | 95.59% |
| P-glycoprotein inhibitior | + | 0.7561 | 75.61% |
| P-glycoprotein substrate | + | 0.6342 | 63.42% |
| CYP3A4 substrate | + | 0.7302 | 73.02% |
| CYP2C9 substrate | - | 0.7925 | 79.25% |
| CYP2D6 substrate | - | 0.8128 | 81.28% |
| CYP3A4 inhibition | - | 0.8766 | 87.66% |
| CYP2C9 inhibition | - | 0.9061 | 90.61% |
| CYP2C19 inhibition | - | 0.8924 | 89.24% |
| CYP2D6 inhibition | - | 0.9222 | 92.22% |
| CYP1A2 inhibition | - | 0.7091 | 70.91% |
| CYP2C8 inhibition | + | 0.6325 | 63.25% |
| CYP inhibitory promiscuity | - | 0.9495 | 94.95% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6102 | 61.02% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9025 | 90.25% |
| Skin irritation | - | 0.7712 | 77.12% |
| Skin corrosion | - | 0.9354 | 93.54% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3843 | 38.43% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8582 | 85.82% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.7725 | 77.25% |
| Acute Oral Toxicity (c) | III | 0.6217 | 62.17% |
| Estrogen receptor binding | + | 0.7866 | 78.66% |
| Androgen receptor binding | + | 0.7770 | 77.70% |
| Thyroid receptor binding | + | 0.5733 | 57.33% |
| Glucocorticoid receptor binding | + | 0.7604 | 76.04% |
| Aromatase binding | + | 0.6586 | 65.86% |
| PPAR gamma | + | 0.7923 | 79.23% |
| Honey bee toxicity | - | 0.7490 | 74.90% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.8681 | 86.81% |
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 |
|---|---|---|---|---|
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.11% | 99.23% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 93.58% | 98.99% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.93% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.67% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.39% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.96% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.21% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.17% | 94.45% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 85.64% | 95.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.05% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.03% | 98.95% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 84.70% | 100.00% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 83.07% | 91.23% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 82.59% | 96.39% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.42% | 82.69% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.29% | 93.04% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.16% | 95.56% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 82.01% | 98.00% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 81.91% | 98.46% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.70% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.29% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.24% | 86.33% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.19% | 96.38% |
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 | 44448176 |
| LOTUS | LTS0116409 |
| wikiData | Q104972799 |