3-[3-[3-[(4-Hydroxybenzenecarbothioyl)amino]propanethioylamino]propanethioylamino]propyl acetate
| Internal ID | b30905fb-71ab-42e7-af28-03f3f8b86409 |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids |
| IUPAC Name | 3-[3-[3-[(4-hydroxybenzenecarbothioyl)amino]propanethioylamino]propanethioylamino]propyl acetate |
| SMILES (Canonical) | CC(=O)OCCCNC(=S)CCNC(=S)CCNC(=S)C1=CC=C(C=C1)O |
| SMILES (Isomeric) | CC(=O)OCCCNC(=S)CCNC(=S)CCNC(=S)C1=CC=C(C=C1)O |
| InChI | InChI=1S/C18H25N3O3S3/c1-13(22)24-12-2-9-19-16(25)7-10-20-17(26)8-11-21-18(27)14-3-5-15(23)6-4-14/h3-6,23H,2,7-12H2,1H3,(H,19,25)(H,20,26)(H,21,27) |
| InChI Key | WULWUYMLGPYYMH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H25N3O3S3 |
| Molecular Weight | 427.60 g/mol |
| Exact Mass | 427.10580519 g/mol |
| Topological Polar Surface Area (TPSA) | 179.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 2.22 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of 3-[3-[3-[(4-Hydroxybenzenecarbothioyl)amino]propanethioylamino]propanethioylamino]propyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/3-3-3-4-hydroxybenzenecarbothioylaminopropanethioylaminopropanethioylaminopropyl-acetate.jpg "2D Structure of 3-[3-[3-[(4-Hydroxybenzenecarbothioyl)amino]propanethioylamino]propanethioylamino]propyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9805 | 98.05% |
| Caco-2 | - | 0.7859 | 78.59% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8423 | 84.23% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8661 | 86.61% |
| OATP1B3 inhibitior | + | 0.9386 | 93.86% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.5949 | 59.49% |
| P-glycoprotein inhibitior | - | 0.4359 | 43.59% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.5227 | 52.27% |
| CYP2C9 substrate | + | 0.5969 | 59.69% |
| CYP2D6 substrate | - | 0.8338 | 83.38% |
| CYP3A4 inhibition | - | 0.8347 | 83.47% |
| CYP2C9 inhibition | - | 0.7995 | 79.95% |
| CYP2C19 inhibition | - | 0.7116 | 71.16% |
| CYP2D6 inhibition | - | 0.7466 | 74.66% |
| CYP1A2 inhibition | - | 0.5317 | 53.17% |
| CYP2C8 inhibition | + | 0.5324 | 53.24% |
| CYP inhibitory promiscuity | - | 0.7669 | 76.69% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6555 | 65.55% |
| Eye corrosion | - | 0.9819 | 98.19% |
| Eye irritation | - | 0.9437 | 94.37% |
| Skin irritation | - | 0.7602 | 76.02% |
| Skin corrosion | - | 0.9414 | 94.14% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7415 | 74.15% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | - | 0.5698 | 56.98% |
| skin sensitisation | - | 0.8403 | 84.03% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.5504 | 55.04% |
| Acute Oral Toxicity (c) | III | 0.6424 | 64.24% |
| Estrogen receptor binding | + | 0.7445 | 74.45% |
| Androgen receptor binding | + | 0.5387 | 53.87% |
| Thyroid receptor binding | + | 0.6641 | 66.41% |
| Glucocorticoid receptor binding | - | 0.5640 | 56.40% |
| Aromatase binding | + | 0.6172 | 61.72% |
| PPAR gamma | + | 0.5992 | 59.92% |
| Honey bee toxicity | - | 0.9315 | 93.15% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6050 | 60.50% |
| Fish aquatic toxicity | + | 0.8049 | 80.49% |
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 | 95.77% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.92% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.39% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.64% | 96.09% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 90.22% | 85.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.93% | 97.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.86% | 94.73% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.90% | 100.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.39% | 94.62% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 82.81% | 89.67% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.56% | 96.90% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.47% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 136177005 |
| LOTUS | LTS0201163 |
| wikiData | Q105313133 |