(2S)-2-[(5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl)amino]-3-hydroxypropanoic acid
| Internal ID | 4692b3a5-2f73-4320-9969-70c64418546d |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids |
| IUPAC Name | (2S)-2-[(5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl)amino]-3-hydroxypropanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H14ClNO7/c1-5-2-6-8(15)3-7(11(18)10(6)14(22)23-5)12(19)16-9(4-17)13(20)21/h3,5,9,17-18H,2,4H2,1H3,(H,16,19)(H,20,21)/t5?,9-/m0/s1 |
| InChI Key | NZSINNOZGVDSIC-YQFNKJDISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H14ClNO7 |
| Molecular Weight | 343.71 g/mol |
| Exact Mass | 343.0458795 g/mol |
| Topological Polar Surface Area (TPSA) | 133.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 0.32 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (2S)-2-[(5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl)amino]-3-hydroxypropanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/7e38f3c0-83aa-11ee-8e51-c90678597726.jpg "2D Structure of (2S)-2-[(5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl)amino]-3-hydroxypropanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8193 | 81.93% |
| Caco-2 | - | 0.8580 | 85.80% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4216 | 42.16% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8257 | 82.57% |
| OATP1B3 inhibitior | + | 0.9409 | 94.09% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8056 | 80.56% |
| P-glycoprotein inhibitior | - | 0.9542 | 95.42% |
| P-glycoprotein substrate | - | 0.7541 | 75.41% |
| CYP3A4 substrate | + | 0.6004 | 60.04% |
| CYP2C9 substrate | - | 0.6077 | 60.77% |
| CYP2D6 substrate | - | 0.8768 | 87.68% |
| CYP3A4 inhibition | - | 0.8682 | 86.82% |
| CYP2C9 inhibition | - | 0.7856 | 78.56% |
| CYP2C19 inhibition | - | 0.7159 | 71.59% |
| CYP2D6 inhibition | - | 0.8415 | 84.15% |
| CYP1A2 inhibition | - | 0.7606 | 76.06% |
| CYP2C8 inhibition | - | 0.7953 | 79.53% |
| CYP inhibitory promiscuity | - | 0.7175 | 71.75% |
| UGT catelyzed | + | 0.6362 | 63.62% |
| Carcinogenicity (binary) | - | 0.7710 | 77.10% |
| Carcinogenicity (trinary) | Danger | 0.6271 | 62.71% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.8616 | 86.16% |
| Skin irritation | - | 0.8116 | 81.16% |
| Skin corrosion | - | 0.9467 | 94.67% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7499 | 74.99% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.5696 | 56.96% |
| skin sensitisation | - | 0.8612 | 86.12% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.6707 | 67.07% |
| Acute Oral Toxicity (c) | I | 0.5621 | 56.21% |
| Estrogen receptor binding | + | 0.6383 | 63.83% |
| Androgen receptor binding | + | 0.6194 | 61.94% |
| Thyroid receptor binding | - | 0.6127 | 61.27% |
| Glucocorticoid receptor binding | + | 0.7442 | 74.42% |
| Aromatase binding | - | 0.5453 | 54.53% |
| PPAR gamma | + | 0.8650 | 86.50% |
| Honey bee toxicity | - | 0.8521 | 85.21% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5902 | 59.02% |
| Fish aquatic toxicity | + | 0.7253 | 72.53% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.91% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.04% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.83% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.59% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.91% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.66% | 96.09% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 87.93% | 98.75% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.90% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.90% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.95% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.45% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.90% | 86.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.68% | 89.34% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.62% | 97.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.50% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.32% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.48% | 91.07% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.35% | 90.71% |
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 | 101935224 |
| LOTUS | LTS0239415 |
| wikiData | Q105188424 |