UK 63598
| Internal ID | 5940ae75-60e2-4632-b765-fbf7413d42e9 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C53H62N10O14S2/c1-25-20-52(25)50(74)76-22-34(59-44(69)39-37(65)19-30-15-11-13-17-32(30)57-39)42(67)55-28(4)46(71)61(6)40-48(73)63(8)53(21-26(53)2)51(75)77-23-33(58-43(68)38-36(64)18-29-14-10-12-16-31(29)56-38)41(66)54-27(3)45(70)60(5)35(47(72)62(52)7)24-79-49(40)78-9/h10-19,25-28,33-35,40,49,64-65H,20-24H2,1-9H3,(H,54,66)(H,55,67)(H,58,68)(H,59,69)/t25-,26-,27-,28-,33+,34+,35-,40+,49+,52-,53-/m0/s1 |
| InChI Key | HBQDLHJADJTNRK-LIXMYSHJSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C53H62N10O14S2 |
| Molecular Weight | 1127.30 g/mol |
| Exact Mass | 1126.38883904 g/mol |
| Topological Polar Surface Area (TPSA) | 367.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 0.76 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 5 |
| UK 63598 |
| UK 63,598 |
| UK-63598 |
| CHEBI:87399 |
| Q27105119 |
| N,N'-[(1S,1'R,2S,2''S,8'R,11'S,14'R,17'S,21'R,24'S,27'R)-2,2'',3',11',13',16',24',26'-octamethyl-27'-(methylsulfanyl)-2',5',9',12',15',18',22',25'-octaoxo-6',19'-dioxa-28'-thia-3',10',13',16',23',26'-hexaazadispiro[cyclopropane-1,4'-bicyclo[12.12.3]nonacosane-17',1''-cyclopropane]-8',21'-diyl]bis(3-hydroxyquinoline-2-carboxamide) |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4937 | 49.37% |
| Caco-2 | - | 0.8607 | 86.07% |
| Blood Brain Barrier | - | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.4347 | 43.47% |
| OATP2B1 inhibitior | - | 0.8591 | 85.91% |
| OATP1B1 inhibitior | + | 0.8454 | 84.54% |
| OATP1B3 inhibitior | + | 0.9301 | 93.01% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9181 | 91.81% |
| P-glycoprotein inhibitior | + | 0.7486 | 74.86% |
| P-glycoprotein substrate | + | 0.7511 | 75.11% |
| CYP3A4 substrate | + | 0.7160 | 71.60% |
| CYP2C9 substrate | + | 0.7642 | 76.42% |
| CYP2D6 substrate | - | 0.8698 | 86.98% |
| CYP3A4 inhibition | - | 0.5485 | 54.85% |
| CYP2C9 inhibition | - | 0.6510 | 65.10% |
| CYP2C19 inhibition | - | 0.6416 | 64.16% |
| CYP2D6 inhibition | - | 0.8265 | 82.65% |
| CYP1A2 inhibition | - | 0.6877 | 68.77% |
| CYP2C8 inhibition | + | 0.7698 | 76.98% |
| CYP inhibitory promiscuity | - | 0.7803 | 78.03% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6119 | 61.19% |
| Eye corrosion | - | 0.9840 | 98.40% |
| Eye irritation | - | 0.8991 | 89.91% |
| Skin irritation | - | 0.7702 | 77.02% |
| Skin corrosion | - | 0.9275 | 92.75% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7193 | 71.93% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5227 | 52.27% |
| skin sensitisation | - | 0.8483 | 84.83% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.5630 | 56.30% |
| Acute Oral Toxicity (c) | III | 0.5784 | 57.84% |
| Estrogen receptor binding | + | 0.7588 | 75.88% |
| Androgen receptor binding | + | 0.7664 | 76.64% |
| Thyroid receptor binding | + | 0.6567 | 65.67% |
| Glucocorticoid receptor binding | + | 0.6997 | 69.97% |
| Aromatase binding | + | 0.6954 | 69.54% |
| PPAR gamma | + | 0.8183 | 81.83% |
| Honey bee toxicity | - | 0.7705 | 77.05% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9470 | 94.70% |
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 | 98.25% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.99% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 96.85% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.01% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.16% | 95.56% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 92.63% | 93.10% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.58% | 91.11% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 89.36% | 85.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.99% | 90.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.94% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.55% | 89.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.63% | 93.40% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.88% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.43% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.97% | 86.33% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.92% | 96.67% |
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 | 91828197 |
| LOTUS | LTS0104623 |
| wikiData | Q27105119 |