(1R,4S,5R,6R,8R,9R,11R,14S,15R,16R,19R)-5,8,15-trihydroxy-21,22,23-trithia-3,13-diazaheptacyclo[14.4.2.16,11.01,13.03,11.04,9.014,19]tricosane-2,12,18-trione
| Internal ID | 06386011-4697-46d6-9f22-da8dc185f90b |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (1R,4S,5R,6R,8R,9R,11R,14S,15R,16R,19R)-5,8,15-trihydroxy-21,22,23-trithia-3,13-diazaheptacyclo[14.4.2.16,11.01,13.03,11.04,9.014,19]tricosane-2,12,18-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H20N2O6S3/c21-7-1-9-13(23)11-5(7)3-17(27-9)15(25)20-12-6-4-18(20,16(26)19(11)17)29-28-10(14(12)24)2-8(6)22/h5-7,9-14,21,23-24H,1-4H2/t5-,6-,7+,9+,10+,11-,12-,13-,14-,17+,18+/m0/s1 |
| InChI Key | HDEHHRCCINCEED-JTOCCBCSSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C18H20N2O6S3 |
| Molecular Weight | 456.60 g/mol |
| Exact Mass | 456.04834988 g/mol |
| Topological Polar Surface Area (TPSA) | 194.00 Ų |
| XlogP | -1.60 |
| Atomic LogP (AlogP) | -0.83 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1R,4S,5R,6R,8R,9R,11R,14S,15R,16R,19R)-5,8,15-trihydroxy-21,22,23-trithia-3,13-diazaheptacyclo[14.4.2.16,11.01,13.03,11.04,9.014,19]tricosane-2,12,18-trione](https://plantaedb.com/storage/docs/compounds/2023/11/d8904bc0-8675-11ee-9cfc-9b8c98966f27.jpg "2D Structure of (1R,4S,5R,6R,8R,9R,11R,14S,15R,16R,19R)-5,8,15-trihydroxy-21,22,23-trithia-3,13-diazaheptacyclo[14.4.2.16,11.01,13.03,11.04,9.014,19]tricosane-2,12,18-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7841 | 78.41% |
| Caco-2 | - | 0.8040 | 80.40% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6771 | 67.71% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | + | 0.9068 | 90.68% |
| OATP1B3 inhibitior | + | 0.9397 | 93.97% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.8322 | 83.22% |
| P-glycoprotein inhibitior | - | 0.7517 | 75.17% |
| P-glycoprotein substrate | - | 0.5903 | 59.03% |
| CYP3A4 substrate | + | 0.6111 | 61.11% |
| CYP2C9 substrate | - | 0.8047 | 80.47% |
| CYP2D6 substrate | - | 0.8227 | 82.27% |
| CYP3A4 inhibition | - | 0.6697 | 66.97% |
| CYP2C9 inhibition | - | 0.7572 | 75.72% |
| CYP2C19 inhibition | - | 0.7345 | 73.45% |
| CYP2D6 inhibition | - | 0.8623 | 86.23% |
| CYP1A2 inhibition | - | 0.7991 | 79.91% |
| CYP2C8 inhibition | - | 0.7906 | 79.06% |
| CYP inhibitory promiscuity | - | 0.8922 | 89.22% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6327 | 63.27% |
| Eye corrosion | - | 0.9825 | 98.25% |
| Eye irritation | - | 0.9408 | 94.08% |
| Skin irritation | - | 0.7599 | 75.99% |
| Skin corrosion | - | 0.9234 | 92.34% |
| Ames mutagenesis | - | 0.6970 | 69.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6984 | 69.84% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8367 | 83.67% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.5961 | 59.61% |
| Acute Oral Toxicity (c) | III | 0.5680 | 56.80% |
| Estrogen receptor binding | + | 0.5742 | 57.42% |
| Androgen receptor binding | + | 0.7518 | 75.18% |
| Thyroid receptor binding | - | 0.5823 | 58.23% |
| Glucocorticoid receptor binding | + | 0.5435 | 54.35% |
| Aromatase binding | + | 0.5810 | 58.10% |
| PPAR gamma | + | 0.6636 | 66.36% |
| Honey bee toxicity | - | 0.5990 | 59.90% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.6469 | 64.69% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.80% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.91% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.85% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.48% | 97.09% |
| CHEMBL238 | Q01959 | Dopamine transporter | 89.35% | 95.88% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 88.96% | 95.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.59% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.81% | 96.77% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 85.66% | 95.92% |
| CHEMBL3137261 | O14744 | PRMT5/MEP50 complex | 85.21% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.56% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.00% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.51% | 93.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.36% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.76% | 93.04% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.45% | 94.45% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.30% | 93.40% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.16% | 93.00% |
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 | 44614133 |
| LOTUS | LTS0273803 |
| wikiData | Q105026292 |