5,15-Dihydroxy-21,22,23-trithia-3,13-diazaheptacyclo[14.4.2.17,11.01,13.03,11.04,9.014,19]tricosane-2,8,12,18-tetrone
| Internal ID | ccc030ea-b939-4b73-a713-390a598bb72b |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | 5,15-dihydroxy-21,22,23-trithia-3,13-diazaheptacyclo[14.4.2.17,11.01,13.03,11.04,9.014,19]tricosane-2,8,12,18-tetrone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H18N2O6S3/c21-7-1-10-14(24)12-5(7)3-18(29-28-10)16(26)19-11-6-4-17(19,15(25)20(12)18)27-9(13(6)23)2-8(11)22/h5-6,8-12,14,22,24H,1-4H2 |
| InChI Key | BFALVCZSGSJFEA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H18N2O6S3 |
| Molecular Weight | 454.50 g/mol |
| Exact Mass | 454.03269982 g/mol |
| Topological Polar Surface Area (TPSA) | 191.00 Ų |
| XlogP | -1.50 |
| Atomic LogP (AlogP) | -0.63 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 5,15-Dihydroxy-21,22,23-trithia-3,13-diazaheptacyclo[14.4.2.17,11.01,13.03,11.04,9.014,19]tricosane-2,8,12,18-tetrone](https://plantaedb.com/storage/docs/compounds/2023/11/bed5e060-85f9-11ee-8a70-dd90fe7ecb58.jpg "2D Structure of 5,15-Dihydroxy-21,22,23-trithia-3,13-diazaheptacyclo[14.4.2.17,11.01,13.03,11.04,9.014,19]tricosane-2,8,12,18-tetrone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7841 | 78.41% |
| Caco-2 | - | 0.7979 | 79.79% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6771 | 67.71% |
| OATP2B1 inhibitior | - | 0.8590 | 85.90% |
| OATP1B1 inhibitior | + | 0.9131 | 91.31% |
| OATP1B3 inhibitior | + | 0.9397 | 93.97% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7648 | 76.48% |
| P-glycoprotein inhibitior | - | 0.6725 | 67.25% |
| P-glycoprotein substrate | - | 0.5799 | 57.99% |
| CYP3A4 substrate | + | 0.6087 | 60.87% |
| 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 | - | 0.7552 | 75.52% |
| 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 | - | 0.9394 | 93.94% |
| Skin irritation | - | 0.7599 | 75.99% |
| Skin corrosion | - | 0.9234 | 92.34% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7172 | 71.72% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5753 | 57.53% |
| 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 | + | 0.4514 | 45.14% |
| Acute Oral Toxicity (c) | III | 0.5680 | 56.80% |
| Estrogen receptor binding | + | 0.6107 | 61.07% |
| Androgen receptor binding | + | 0.7605 | 76.05% |
| Thyroid receptor binding | - | 0.5764 | 57.64% |
| Glucocorticoid receptor binding | - | 0.4761 | 47.61% |
| Aromatase binding | - | 0.5258 | 52.58% |
| PPAR gamma | + | 0.6981 | 69.81% |
| Honey bee toxicity | - | 0.6293 | 62.93% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.67% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.81% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.70% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.26% | 96.09% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 88.10% | 95.62% |
| CHEMBL238 | Q01959 | Dopamine transporter | 87.38% | 95.88% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.01% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.33% | 94.45% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.21% | 97.21% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.89% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.04% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.79% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.38% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.58% | 89.00% |
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 | 56681399 |
| LOTUS | LTS0175787 |
| wikiData | Q103816696 |