Pelianthinarubin B
| Internal ID | d6edf425-1766-4131-a929-2135780150b1 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Histidine and derivatives |
| IUPAC Name | [(1S,2S)-1-carboxy-2-[1-[(3S,7R)-3-carboxy-9,10-dioxo-4,12-diazatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),8(15),11(14)-trien-7-yl]imidazol-4-yl]-2-hydroxyethyl]-trimethylazanium |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H25N5O7/c1-28(2,3)18(23(34)35)19(29)11-8-26(9-25-11)12-4-5-27-13(22(32)33)6-10-7-24-16-14(10)17(27)15(12)20(30)21(16)31/h7-9,12-13,18-19,29H,4-6H2,1-3H3,(H2-,24,30,31,32,33,34,35)/p+1/t12-,13+,18+,19-/m1/s1 |
| InChI Key | MQCDIADYTDFLEF-MTZMYHNQSA-O |
| Popularity | 2 references in papers |
| Molecular Formula | C23H26N5O7+ |
| Molecular Weight | 484.50 g/mol |
| Exact Mass | 484.18322319 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | -1.20 |
| Atomic LogP (AlogP) | -0.16 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| CHEMBL4555135 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7138 | 71.38% |
| Caco-2 | - | 0.8460 | 84.60% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6867 | 68.67% |
| OATP2B1 inhibitior | - | 0.8566 | 85.66% |
| OATP1B1 inhibitior | + | 0.8995 | 89.95% |
| OATP1B3 inhibitior | + | 0.9136 | 91.36% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8559 | 85.59% |
| P-glycoprotein inhibitior | - | 0.4816 | 48.16% |
| P-glycoprotein substrate | + | 0.6635 | 66.35% |
| CYP3A4 substrate | + | 0.6450 | 64.50% |
| CYP2C9 substrate | + | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8336 | 83.36% |
| CYP3A4 inhibition | - | 0.8968 | 89.68% |
| CYP2C9 inhibition | - | 0.7842 | 78.42% |
| CYP2C19 inhibition | - | 0.7772 | 77.72% |
| CYP2D6 inhibition | - | 0.8188 | 81.88% |
| CYP1A2 inhibition | - | 0.6094 | 60.94% |
| CYP2C8 inhibition | - | 0.5896 | 58.96% |
| CYP inhibitory promiscuity | - | 0.7367 | 73.67% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5169 | 51.69% |
| Eye corrosion | - | 0.9828 | 98.28% |
| Eye irritation | - | 0.9719 | 97.19% |
| Skin irritation | - | 0.7576 | 75.76% |
| Skin corrosion | - | 0.9243 | 92.43% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7628 | 76.28% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.5059 | 50.59% |
| skin sensitisation | - | 0.8459 | 84.59% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.6678 | 66.78% |
| Acute Oral Toxicity (c) | III | 0.6126 | 61.26% |
| Estrogen receptor binding | + | 0.5509 | 55.09% |
| Androgen receptor binding | + | 0.7079 | 70.79% |
| Thyroid receptor binding | - | 0.4883 | 48.83% |
| Glucocorticoid receptor binding | + | 0.6598 | 65.98% |
| Aromatase binding | + | 0.6254 | 62.54% |
| PPAR gamma | - | 0.5125 | 51.25% |
| Honey bee toxicity | - | 0.8411 | 84.11% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9567 | 95.67% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.77% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.10% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.74% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.65% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.34% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.98% | 99.23% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 90.89% | 91.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.20% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.01% | 93.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.64% | 95.89% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 85.24% | 95.62% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 82.37% | 92.12% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.20% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.66% | 94.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.36% | 93.04% |
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 | 139589606 |
| LOTUS | LTS0060508 |
| wikiData | Q105169881 |