4,9-dideoxy-seco-PF1233 B carboxylic acid
| Internal ID | 4ec93814-64ac-4526-9f1d-cc34bb9e8712 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids |
| IUPAC Name | (2S)-2-[[(2S)-2-hydroxy-3-phenylpropanoyl]amino]-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H28N2O4/c1-4-25(2,3)22-18(17-12-8-9-13-19(17)26-22)15-20(24(30)31)27-23(29)21(28)14-16-10-6-5-7-11-16/h4-13,20-21,26,28H,1,14-15H2,2-3H3,(H,27,29)(H,30,31)/t20-,21-/m0/s1 |
| InChI Key | PNCQKGVAPWZYRN-SFTDATJTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H28N2O4 |
| Molecular Weight | 420.50 g/mol |
| Exact Mass | 420.20490738 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 3.35 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 9 |
| 4,9-dideoxy-seco-PF1233 B carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8966 | 89.66% |
| Caco-2 | - | 0.7811 | 78.11% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6314 | 63.14% |
| OATP2B1 inhibitior | - | 0.7130 | 71.30% |
| OATP1B1 inhibitior | + | 0.7494 | 74.94% |
| OATP1B3 inhibitior | + | 0.9309 | 93.09% |
| MATE1 inhibitior | - | 0.9209 | 92.09% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9639 | 96.39% |
| P-glycoprotein inhibitior | - | 0.5378 | 53.78% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6217 | 62.17% |
| CYP2C9 substrate | - | 0.8070 | 80.70% |
| CYP2D6 substrate | - | 0.8224 | 82.24% |
| CYP3A4 inhibition | - | 0.7194 | 71.94% |
| CYP2C9 inhibition | - | 0.6487 | 64.87% |
| CYP2C19 inhibition | - | 0.7036 | 70.36% |
| CYP2D6 inhibition | - | 0.8736 | 87.36% |
| CYP1A2 inhibition | - | 0.7839 | 78.39% |
| CYP2C8 inhibition | + | 0.5374 | 53.74% |
| CYP inhibitory promiscuity | + | 0.6692 | 66.92% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5731 | 57.31% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.9691 | 96.91% |
| Skin irritation | - | 0.7943 | 79.43% |
| Skin corrosion | - | 0.9398 | 93.98% |
| Ames mutagenesis | - | 0.7254 | 72.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7739 | 77.39% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5041 | 50.41% |
| skin sensitisation | - | 0.8532 | 85.32% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.8658 | 86.58% |
| Acute Oral Toxicity (c) | III | 0.5454 | 54.54% |
| Estrogen receptor binding | + | 0.7695 | 76.95% |
| Androgen receptor binding | + | 0.6138 | 61.38% |
| Thyroid receptor binding | + | 0.5939 | 59.39% |
| Glucocorticoid receptor binding | + | 0.8036 | 80.36% |
| Aromatase binding | + | 0.5554 | 55.54% |
| PPAR gamma | + | 0.7893 | 78.93% |
| Honey bee toxicity | - | 0.8260 | 82.60% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9487 | 94.87% |
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 | 99.75% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.52% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.21% | 91.11% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 92.08% | 90.20% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.94% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.84% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.78% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.55% | 94.73% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 88.46% | 92.29% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.42% | 90.17% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 88.40% | 94.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.23% | 93.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.20% | 95.50% |
| CHEMBL5028 | O14672 | ADAM10 | 86.74% | 97.50% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 86.25% | 97.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.44% | 100.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.86% | 100.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.12% | 98.59% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 80.82% | 93.81% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.65% | 94.08% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.60% | 98.33% |
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 | 139589767 |
| LOTUS | LTS0017419 |
| wikiData | Q105211871 |