3-[3-[3-[(4-Hydroxybenzenecarbothioyl)amino]propanethioylamino]propanethioylamino]propanoic acid
| Internal ID | fd12d01b-19c1-4adb-99a3-4457627f9630 |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids |
| IUPAC Name | 3-[3-[3-[(4-hydroxybenzenecarbothioyl)amino]propanethioylamino]propanethioylamino]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H21N3O3S3/c20-12-3-1-11(2-4-12)16(25)19-9-6-14(24)17-8-5-13(23)18-10-7-15(21)22/h1-4,20H,5-10H2,(H,17,24)(H,18,23)(H,19,25)(H,21,22) |
| InChI Key | PUNQIHNQZGMDNM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H21N3O3S3 |
| Molecular Weight | 399.60 g/mol |
| Exact Mass | 399.07450506 g/mol |
| Topological Polar Surface Area (TPSA) | 190.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 1.75 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 3-[3-[3-[(4-Hydroxybenzenecarbothioyl)amino]propanethioylamino]propanethioylamino]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/3-3-3-4-hydroxybenzenecarbothioylaminopropanethioylaminopropanethioylaminopropanoic-acid.jpg "2D Structure of 3-[3-[3-[(4-Hydroxybenzenecarbothioyl)amino]propanethioylamino]propanethioylamino]propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9696 | 96.96% |
| Caco-2 | - | 0.8073 | 80.73% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8347 | 83.47% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8652 | 86.52% |
| OATP1B3 inhibitior | + | 0.9429 | 94.29% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.5951 | 59.51% |
| P-glycoprotein inhibitior | - | 0.6325 | 63.25% |
| P-glycoprotein substrate | - | 0.7074 | 70.74% |
| CYP3A4 substrate | - | 0.6417 | 64.17% |
| CYP2C9 substrate | - | 0.5888 | 58.88% |
| CYP2D6 substrate | - | 0.8325 | 83.25% |
| CYP3A4 inhibition | - | 0.8794 | 87.94% |
| CYP2C9 inhibition | - | 0.8352 | 83.52% |
| CYP2C19 inhibition | - | 0.8032 | 80.32% |
| CYP2D6 inhibition | - | 0.8237 | 82.37% |
| CYP1A2 inhibition | - | 0.6457 | 64.57% |
| CYP2C8 inhibition | + | 0.4671 | 46.71% |
| CYP inhibitory promiscuity | - | 0.8567 | 85.67% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6573 | 65.73% |
| Eye corrosion | - | 0.9803 | 98.03% |
| Eye irritation | - | 0.8829 | 88.29% |
| Skin irritation | - | 0.7242 | 72.42% |
| Skin corrosion | - | 0.9434 | 94.34% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4065 | 40.65% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8355 | 83.55% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7357 | 73.57% |
| Acute Oral Toxicity (c) | III | 0.6092 | 60.92% |
| Estrogen receptor binding | + | 0.6793 | 67.93% |
| Androgen receptor binding | - | 0.7340 | 73.40% |
| Thyroid receptor binding | + | 0.7540 | 75.40% |
| Glucocorticoid receptor binding | + | 0.5963 | 59.63% |
| Aromatase binding | - | 0.4945 | 49.45% |
| PPAR gamma | + | 0.7321 | 73.21% |
| Honey bee toxicity | - | 0.9710 | 97.10% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | - | 0.4003 | 40.03% |
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 | 92.07% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.18% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.77% | 91.11% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 88.93% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.89% | 90.17% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 85.65% | 90.20% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.68% | 90.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 81.58% | 85.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 136177004 |
| LOTUS | LTS0248700 |
| wikiData | Q105215166 |