Renieramycin R
| Internal ID | 3c1cc7e5-d7f0-4b38-8017-1b3543d869a8 |
| Taxonomy | Organoheterocyclic compounds > Isoquinolines and derivatives > Isoquinoline quinones |
| IUPAC Name | [(1R,2S,10R,12R,13R,14S)-12-cyano-7,14,18-trimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (Z)-2-methylbut-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H35N3O9/c1-9-13(2)32(40)44-12-19-20-16(25(36)14(3)29(41-6)27(20)38)10-17-23-21-22(26(37)15(4)30(42-7)28(21)39)31(43-8)24(34(23)5)18(11-33)35(17)19/h9,17-19,23-24,31H,10,12H2,1-8H3/b13-9-/t17-,18-,19-,23-,24+,31-/m0/s1 |
| InChI Key | BOKXUQWFDNEZJR-CLVVFYOESA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C32H35N3O9 |
| Molecular Weight | 605.60 g/mol |
| Exact Mass | 605.23732970 g/mol |
| Topological Polar Surface Area (TPSA) | 153.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.28 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| CHEMBL454372 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9223 | 92.23% |
| Caco-2 | - | 0.7425 | 74.25% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7099 | 70.99% |
| OATP2B1 inhibitior | - | 0.7020 | 70.20% |
| OATP1B1 inhibitior | + | 0.8581 | 85.81% |
| OATP1B3 inhibitior | + | 0.9247 | 92.47% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9056 | 90.56% |
| P-glycoprotein inhibitior | + | 0.8072 | 80.72% |
| P-glycoprotein substrate | + | 0.6920 | 69.20% |
| CYP3A4 substrate | + | 0.6718 | 67.18% |
| CYP2C9 substrate | + | 0.6112 | 61.12% |
| CYP2D6 substrate | - | 0.7990 | 79.90% |
| CYP3A4 inhibition | - | 0.7576 | 75.76% |
| CYP2C9 inhibition | - | 0.7481 | 74.81% |
| CYP2C19 inhibition | - | 0.7869 | 78.69% |
| CYP2D6 inhibition | - | 0.8273 | 82.73% |
| CYP1A2 inhibition | - | 0.7219 | 72.19% |
| CYP2C8 inhibition | - | 0.6131 | 61.31% |
| CYP inhibitory promiscuity | - | 0.5265 | 52.65% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4884 | 48.84% |
| Eye corrosion | - | 0.9812 | 98.12% |
| Eye irritation | - | 0.9196 | 91.96% |
| Skin irritation | - | 0.7734 | 77.34% |
| Skin corrosion | - | 0.9386 | 93.86% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3763 | 37.63% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5711 | 57.11% |
| skin sensitisation | - | 0.8668 | 86.68% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.6011 | 60.11% |
| Acute Oral Toxicity (c) | III | 0.6204 | 62.04% |
| Estrogen receptor binding | + | 0.7779 | 77.79% |
| Androgen receptor binding | + | 0.7343 | 73.43% |
| Thyroid receptor binding | + | 0.6310 | 63.10% |
| Glucocorticoid receptor binding | + | 0.8355 | 83.55% |
| Aromatase binding | + | 0.6815 | 68.15% |
| PPAR gamma | + | 0.6887 | 68.87% |
| Honey bee toxicity | - | 0.6608 | 66.08% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.7364 | 73.64% |
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 | 98.15% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.06% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.74% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.41% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.05% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.36% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.31% | 90.17% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.47% | 96.43% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.11% | 98.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.80% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.13% | 96.00% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 85.90% | 95.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.10% | 86.33% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.52% | 97.21% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.00% | 93.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.78% | 97.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.65% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.80% | 94.73% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.24% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11180989 |
| LOTUS | LTS0228842 |
| wikiData | Q104939301 |