Pelianthinarubin A
| Internal ID | d9ff7404-104b-4724-9460-0da2c704c9e7 |
| 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)-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]ethyl]-trimethylazanium |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H25N5O6/c1-28(2,3)15(23(33)34)7-12-9-26(10-25-12)13-4-5-27-14(22(31)32)6-11-8-24-18-16(11)19(27)17(13)20(29)21(18)30/h8-10,13-15H,4-7H2,1-3H3,(H2-,24,29,30,31,32,33,34)/p+1/t13-,14+,15+/m1/s1 |
| InChI Key | CUYHMRHBVJBMGH-ILXRZTDVSA-O |
| Popularity | 2 references in papers |
| Molecular Formula | C23H26N5O6+ |
| Molecular Weight | 468.50 g/mol |
| Exact Mass | 468.18830857 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 0.35 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| CHEMBL4529746 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7190 | 71.90% |
| Caco-2 | - | 0.8566 | 85.66% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6767 | 67.67% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8781 | 87.81% |
| OATP1B3 inhibitior | + | 0.9154 | 91.54% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8813 | 88.13% |
| P-glycoprotein inhibitior | - | 0.5055 | 50.55% |
| P-glycoprotein substrate | + | 0.6795 | 67.95% |
| CYP3A4 substrate | + | 0.6413 | 64.13% |
| CYP2C9 substrate | + | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8381 | 83.81% |
| CYP3A4 inhibition | - | 0.7723 | 77.23% |
| CYP2C9 inhibition | - | 0.7465 | 74.65% |
| CYP2C19 inhibition | - | 0.7780 | 77.80% |
| CYP2D6 inhibition | - | 0.8021 | 80.21% |
| CYP1A2 inhibition | - | 0.6626 | 66.26% |
| CYP2C8 inhibition | - | 0.5695 | 56.95% |
| CYP inhibitory promiscuity | - | 0.5768 | 57.68% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5530 | 55.30% |
| Eye corrosion | - | 0.9844 | 98.44% |
| Eye irritation | - | 0.9785 | 97.85% |
| Skin irritation | - | 0.7592 | 75.92% |
| Skin corrosion | - | 0.9263 | 92.63% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6393 | 63.93% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5806 | 58.06% |
| skin sensitisation | - | 0.8510 | 85.10% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.7931 | 79.31% |
| Acute Oral Toxicity (c) | III | 0.6294 | 62.94% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | + | 0.7423 | 74.23% |
| Thyroid receptor binding | + | 0.5179 | 51.79% |
| Glucocorticoid receptor binding | + | 0.6440 | 64.40% |
| Aromatase binding | + | 0.6238 | 62.38% |
| PPAR gamma | + | 0.5545 | 55.45% |
| Honey bee toxicity | - | 0.8538 | 85.38% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9815 | 98.15% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.00% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.49% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.81% | 94.45% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.66% | 93.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.85% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.62% | 83.82% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.63% | 99.23% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 86.94% | 91.03% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.28% | 94.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.13% | 93.04% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.54% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.08% | 95.89% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 82.65% | 98.33% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.74% | 95.71% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.46% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139589605 |
| LOTUS | LTS0076837 |
| wikiData | Q104970585 |