(1S,4R,5S,6S,9S,11S,14R,15S,16S,19S)-5,15-dihydroxy-21,22,23-trithia-3,13-diazaheptacyclo[14.4.2.16,11.01,13.03,11.04,9.014,19]tricosane-2,8,12,18-tetrone
| Internal ID | c0d82a49-0af6-4ea5-999b-4106d8d4388f |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (1S,4R,5S,6S,9S,11S,14R,15S,16S,19S)-5,15-dihydroxy-21,22,23-trithia-3,13-diazaheptacyclo[14.4.2.16,11.01,13.03,11.04,9.014,19]tricosane-2,8,12,18-tetrone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H18N2O6S3/c21-7-1-9-13(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/h5-6,9-14,23-24H,1-4H2/t5-,6-,9+,10+,11-,12-,13-,14-,17+,18+/m1/s1 |
| InChI Key | VZUJNQMBOQHGKN-NTZNKOSHSA-N |
| Popularity | 2 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 | -1.90 |
| Atomic LogP (AlogP) | -0.63 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1S,4R,5S,6S,9S,11S,14R,15S,16S,19S)-5,15-dihydroxy-21,22,23-trithia-3,13-diazaheptacyclo[14.4.2.16,11.01,13.03,11.04,9.014,19]tricosane-2,8,12,18-tetrone](https://plantaedb.com/storage/docs/compounds/2023/11/06c0d720-86c8-11ee-a212-ad7d3ae1e179.jpg "2D Structure of (1S,4R,5S,6S,9S,11S,14R,15S,16S,19S)-5,15-dihydroxy-21,22,23-trithia-3,13-diazaheptacyclo[14.4.2.16,11.01,13.03,11.04,9.014,19]tricosane-2,8,12,18-tetrone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7385 | 73.85% |
| Caco-2 | - | 0.8071 | 80.71% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7398 | 73.98% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | + | 0.9385 | 93.85% |
| OATP1B3 inhibitior | + | 0.9399 | 93.99% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7444 | 74.44% |
| P-glycoprotein inhibitior | - | 0.6771 | 67.71% |
| P-glycoprotein substrate | - | 0.7598 | 75.98% |
| CYP3A4 substrate | + | 0.5306 | 53.06% |
| CYP2C9 substrate | - | 0.8047 | 80.47% |
| CYP2D6 substrate | - | 0.8227 | 82.27% |
| CYP3A4 inhibition | - | 0.7381 | 73.81% |
| CYP2C9 inhibition | - | 0.7375 | 73.75% |
| CYP2C19 inhibition | - | 0.7286 | 72.86% |
| CYP2D6 inhibition | - | 0.8775 | 87.75% |
| CYP1A2 inhibition | - | 0.8065 | 80.65% |
| CYP2C8 inhibition | - | 0.9023 | 90.23% |
| CYP inhibitory promiscuity | - | 0.8855 | 88.55% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6451 | 64.51% |
| Eye corrosion | - | 0.9824 | 98.24% |
| Eye irritation | - | 0.9359 | 93.59% |
| Skin irritation | - | 0.7566 | 75.66% |
| Skin corrosion | - | 0.9230 | 92.30% |
| Ames mutagenesis | - | 0.6628 | 66.28% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6516 | 65.16% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5011 | 50.11% |
| skin sensitisation | - | 0.8440 | 84.40% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.6404 | 64.04% |
| Acute Oral Toxicity (c) | III | 0.5624 | 56.24% |
| Estrogen receptor binding | + | 0.5693 | 56.93% |
| Androgen receptor binding | + | 0.7546 | 75.46% |
| Thyroid receptor binding | - | 0.5869 | 58.69% |
| Glucocorticoid receptor binding | - | 0.4781 | 47.81% |
| Aromatase binding | + | 0.5325 | 53.25% |
| PPAR gamma | + | 0.6939 | 69.39% |
| Honey bee toxicity | - | 0.6937 | 69.37% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.7143 | 71.43% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.42% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.22% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.47% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.46% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.91% | 97.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.88% | 93.40% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 83.39% | 95.62% |
| CHEMBL3137261 | O14744 | PRMT5/MEP50 complex | 83.17% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.77% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.99% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.98% | 99.23% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.91% | 96.77% |
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 | 163039069 |
| LOTUS | LTS0236315 |
| wikiData | Q105299999 |