(1R,4S,5R,6R,9R,11R,14S,15R,16R,19R)-5,15-dihydroxy-21,22,23,24-tetrathia-3,13-diazaheptacyclo[14.4.2.26,11.01,13.03,11.04,9.014,19]tetracosane-2,8,12,18-tetrone
| Internal ID | ad70d9a2-9edb-4960-b8e4-dc75a73aded3 |
| 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,9R,11R,14S,15R,16R,19R)-5,15-dihydroxy-21,22,23,24-tetrathia-3,13-diazaheptacyclo[14.4.2.26,11.01,13.03,11.04,9.014,19]tetracosane-2,8,12,18-tetrone |
| SMILES (Canonical) | C1C2C(C3C(C1=O)CC4(N3C(=O)C56CC7C(N5C4=O)C(C(CC7=O)SS6)O)SS2)O |
| SMILES (Isomeric) | C1[C@@H]2[C@@H]([C@@H]3[C@H](C1=O)C[C@@]4(N3C(=O)[C@]56C[C@@H]7[C@H](N5C4=O)[C@H]([C@@H](CC7=O)SS6)O)SS2)O |
| InChI | InChI=1S/C18H18N2O6S4/c21-7-1-9-13(23)11-5(7)3-17(29-27-9)15(25)20-12-6-4-18(20,16(26)19(11)17)30-28-10(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+/m0/s1 |
| InChI Key | JPUPMIVLDVVGIE-DXOBHMFTSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H18N2O6S4 |
| Molecular Weight | 486.60 g/mol |
| Exact Mass | 486.00477099 g/mol |
| Topological Polar Surface Area (TPSA) | 216.00 Ų |
| XlogP | -1.90 |
| Atomic LogP (AlogP) | 0.02 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| (1R,4S,5R,6R,9R,11R,14S,15R,16R,19R)-5,15-dihydroxy-21,22,23,24-tetrathia-3,13-diazaheptacyclo[14.4.2.26,11.01,13.03,11.04,9.014,19]tetracosane-2,8,12,18-tetrone |
| (1R,4S,5R,6R,9R,11R,14S,15R,16R,19R)-5,15-dihydroxy-21,22,23,24-tetrathia-3,13-diazaheptacyclo(14.4.2.26,11.01,13.03,11.04,9.014,19)tetracosane-2,8,12,18-tetrone |
| RefChem:137169 |
| 952585-66-9 |
| CHEBI:205423 |
![2D Structure of (1R,4S,5R,6R,9R,11R,14S,15R,16R,19R)-5,15-dihydroxy-21,22,23,24-tetrathia-3,13-diazaheptacyclo[14.4.2.26,11.01,13.03,11.04,9.014,19]tetracosane-2,8,12,18-tetrone](https://plantaedb.com/storage/docs/compounds/2023/07/9a0b81c0-26f3-11ee-89ee-21d3e6188c64.jpg "2D Structure of (1R,4S,5R,6R,9R,11R,14S,15R,16R,19R)-5,15-dihydroxy-21,22,23,24-tetrathia-3,13-diazaheptacyclo[14.4.2.26,11.01,13.03,11.04,9.014,19]tetracosane-2,8,12,18-tetrone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6619 | 66.19% |
| Caco-2 | - | 0.7888 | 78.88% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7432 | 74.32% |
| OATP2B1 inhibitior | - | 0.8576 | 85.76% |
| OATP1B1 inhibitior | + | 0.9462 | 94.62% |
| OATP1B3 inhibitior | + | 0.9400 | 94.00% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8066 | 80.66% |
| BSEP inhibitior | - | 0.7641 | 76.41% |
| P-glycoprotein inhibitior | - | 0.5952 | 59.52% |
| P-glycoprotein substrate | - | 0.8289 | 82.89% |
| CYP3A4 substrate | - | 0.5056 | 50.56% |
| CYP2C9 substrate | - | 0.8051 | 80.51% |
| CYP2D6 substrate | - | 0.8174 | 81.74% |
| CYP3A4 inhibition | - | 0.6843 | 68.43% |
| CYP2C9 inhibition | - | 0.7265 | 72.65% |
| CYP2C19 inhibition | - | 0.7284 | 72.84% |
| CYP2D6 inhibition | - | 0.8818 | 88.18% |
| CYP1A2 inhibition | - | 0.7844 | 78.44% |
| CYP2C8 inhibition | - | 0.9419 | 94.19% |
| CYP inhibitory promiscuity | - | 0.8869 | 88.69% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.6278 | 62.78% |
| Eye corrosion | - | 0.9811 | 98.11% |
| Eye irritation | - | 0.9216 | 92.16% |
| Skin irritation | - | 0.7568 | 75.68% |
| Skin corrosion | - | 0.9204 | 92.04% |
| Ames mutagenesis | - | 0.7098 | 70.98% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6245 | 62.45% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5114 | 51.14% |
| skin sensitisation | - | 0.8413 | 84.13% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.6731 | 67.31% |
| Acute Oral Toxicity (c) | III | 0.5638 | 56.38% |
| Estrogen receptor binding | + | 0.6757 | 67.57% |
| Androgen receptor binding | + | 0.7504 | 75.04% |
| Thyroid receptor binding | - | 0.5772 | 57.72% |
| Glucocorticoid receptor binding | + | 0.5744 | 57.44% |
| Aromatase binding | + | 0.6123 | 61.23% |
| PPAR gamma | + | 0.7338 | 73.38% |
| Honey bee toxicity | - | 0.6968 | 69.68% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | - | 0.3712 | 37.12% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.41% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.11% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.94% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.18% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.91% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.68% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.60% | 94.45% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 83.44% | 95.62% |
| CHEMBL3137261 | O14744 | PRMT5/MEP50 complex | 83.17% | 100.00% |
| 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 | 23642608 |
| NPASS | NPC141690 |
| LOTUS | LTS0263672 |
| wikiData | Q77424385 |