Metatacarboline B
| Internal ID | 5a95e127-5fec-4b69-b114-68dc54b06143 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Glutamine and derivatives |
| IUPAC Name | (2S)-1-[3-[3-[[(1S)-4-amino-1-carboxy-4-oxobutyl]carbamoyl]-9H-pyrido[3,4-b]indol-1-yl]propanoyl]pyrrolidine-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H27N5O7/c26-20(31)9-7-17(24(34)35)29-23(33)18-12-14-13-4-1-2-5-15(13)28-22(14)16(27-18)8-10-21(32)30-11-3-6-19(30)25(36)37/h1-2,4-5,12,17,19,28H,3,6-11H2,(H2,26,31)(H,29,33)(H,34,35)(H,36,37)/t17-,19-/m0/s1 |
| InChI Key | UOPJGWVZRMXEJR-HKUYNNGSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H27N5O7 |
| Molecular Weight | 509.50 g/mol |
| Exact Mass | 509.19104822 g/mol |
| Topological Polar Surface Area (TPSA) | 196.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 1.17 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5926 | 59.26% |
| Caco-2 | - | 0.9236 | 92.36% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7531 | 75.31% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8800 | 88.00% |
| OATP1B3 inhibitior | + | 0.9431 | 94.31% |
| MATE1 inhibitior | - | 0.8809 | 88.09% |
| OCT2 inhibitior | - | 0.8612 | 86.12% |
| BSEP inhibitior | + | 0.8989 | 89.89% |
| P-glycoprotein inhibitior | + | 0.6686 | 66.86% |
| P-glycoprotein substrate | + | 0.7314 | 73.14% |
| CYP3A4 substrate | + | 0.6957 | 69.57% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8420 | 84.20% |
| CYP3A4 inhibition | - | 0.8685 | 86.85% |
| CYP2C9 inhibition | - | 0.8546 | 85.46% |
| CYP2C19 inhibition | - | 0.8765 | 87.65% |
| CYP2D6 inhibition | - | 0.9580 | 95.80% |
| CYP1A2 inhibition | - | 0.9456 | 94.56% |
| CYP2C8 inhibition | - | 0.5661 | 56.61% |
| CYP inhibitory promiscuity | - | 0.9284 | 92.84% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6679 | 66.79% |
| Eye corrosion | - | 0.9936 | 99.36% |
| Eye irritation | - | 0.9688 | 96.88% |
| Skin irritation | - | 0.7979 | 79.79% |
| Skin corrosion | - | 0.9502 | 95.02% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6500 | 65.00% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.7250 | 72.50% |
| skin sensitisation | - | 0.9185 | 91.85% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.9345 | 93.45% |
| Acute Oral Toxicity (c) | III | 0.6733 | 67.33% |
| Estrogen receptor binding | + | 0.6306 | 63.06% |
| Androgen receptor binding | + | 0.6971 | 69.71% |
| Thyroid receptor binding | - | 0.5379 | 53.79% |
| Glucocorticoid receptor binding | + | 0.5647 | 56.47% |
| Aromatase binding | + | 0.5820 | 58.20% |
| PPAR gamma | + | 0.5545 | 55.45% |
| Honey bee toxicity | - | 0.8259 | 82.59% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.7380 | 73.80% |
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 | 96.49% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.42% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.78% | 94.45% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 94.10% | 98.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.59% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.30% | 82.69% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 92.63% | 98.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.57% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.04% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.60% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.29% | 99.23% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 88.24% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.26% | 93.56% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 86.08% | 96.03% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 85.23% | 99.18% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.57% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.06% | 83.82% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.79% | 90.71% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.43% | 92.94% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 83.36% | 97.50% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 82.84% | 95.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.27% | 96.21% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 81.92% | 97.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.88% | 93.03% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 81.70% | 82.86% |
| CHEMBL5028 | O14672 | ADAM10 | 81.48% | 97.50% |
| CHEMBL1741221 | Q9Y4P1 | Cysteine protease ATG4B | 81.29% | 87.50% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 80.45% | 97.64% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.14% | 95.89% |
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 | 71578887 |
| LOTUS | LTS0269803 |
| wikiData | Q77373048 |