Discodermin A, Discodermia kiiensis
| Internal ID | 6fb102a5-f985-4147-8c52-f3afe8b42650 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (2S)-3-[[(6S,9S,12R,15S,18S,19R)-6,15-bis(3-amino-3-oxopropyl)-9-[(1R)-1-hydroxyethyl]-16,19-dimethyl-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-formamidopropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoyl]amino]-3-oxopropane-1-sulfonic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C77H116N20O22S/c1-39(2)32-49-66(107)92-58(41(4)99)70(111)87-48(26-28-55(78)100)63(104)84-36-57(102)119-42(5)59(74(115)96(12)53(68(109)88-49)27-29-56(79)101)93-67(108)52(37-120(116,117)118)91-64(105)47(24-18-30-82-75(80)81)86-65(106)50(34-44-35-83-46-23-17-16-22-45(44)46)89-71(112)60(76(6,7)8)95-72(113)61(77(9,10)11)94-69(110)54-25-19-31-97(54)73(114)51(33-43-20-14-13-15-21-43)90-62(103)40(3)85-38-98/h13-17,20-23,35,38-42,47-54,58-61,83,99H,18-19,24-34,36-37H2,1-12H3,(H2,78,100)(H2,79,101)(H,84,104)(H,85,98)(H,86,106)(H,87,111)(H,88,109)(H,89,112)(H,90,103)(H,91,105)(H,92,107)(H,93,108)(H,94,110)(H,95,113)(H4,80,81,82)(H,116,117,118)/t40-,41-,42-,47+,48+,49-,50-,51+,52-,53+,54+,58+,59+,60-,61+/m1/s1 |
| InChI Key | TZBUSKCMYQJGRK-CFGHZUCJSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C77H116N20O22S |
| Molecular Weight | 1705.90 g/mol |
| Exact Mass | 1704.82937658 g/mol |
| Topological Polar Surface Area (TPSA) | 665.00 Ų |
| XlogP | -1.20 |
| Atomic LogP (AlogP) | -5.19 |
| H-Bond Acceptor | 22 |
| H-Bond Donor | 19 |
| Rotatable Bonds | 36 |
| Discodermin A, Discodermia kiiensis |
| 94552-47-3 |
| DTXSID50241522 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6353 | 63.53% |
| Caco-2 | - | 0.8627 | 86.27% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Lysosomes | 0.4303 | 43.03% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8036 | 80.36% |
| OATP1B3 inhibitior | + | 0.9159 | 91.59% |
| MATE1 inhibitior | - | 0.6809 | 68.09% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9688 | 96.88% |
| P-glycoprotein inhibitior | + | 0.7418 | 74.18% |
| P-glycoprotein substrate | + | 0.8812 | 88.12% |
| CYP3A4 substrate | + | 0.7667 | 76.67% |
| CYP2C9 substrate | - | 0.6055 | 60.55% |
| CYP2D6 substrate | - | 0.8308 | 83.08% |
| CYP3A4 inhibition | - | 0.7510 | 75.10% |
| CYP2C9 inhibition | - | 0.7380 | 73.80% |
| CYP2C19 inhibition | - | 0.7119 | 71.19% |
| CYP2D6 inhibition | - | 0.8678 | 86.78% |
| CYP1A2 inhibition | - | 0.7391 | 73.91% |
| CYP2C8 inhibition | + | 0.8378 | 83.78% |
| CYP inhibitory promiscuity | - | 0.9315 | 93.15% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.5000 | 50.00% |
| Carcinogenicity (trinary) | Non-required | 0.5782 | 57.82% |
| Eye corrosion | - | 0.9771 | 97.71% |
| Eye irritation | - | 0.8953 | 89.53% |
| Skin irritation | - | 0.7577 | 75.77% |
| Skin corrosion | - | 0.9100 | 91.00% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7040 | 70.40% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5211 | 52.11% |
| skin sensitisation | - | 0.8315 | 83.15% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7000 | 70.00% |
| Acute Oral Toxicity (c) | III | 0.5800 | 58.00% |
| Estrogen receptor binding | - | 0.5597 | 55.97% |
| Androgen receptor binding | + | 0.7091 | 70.91% |
| Thyroid receptor binding | + | 0.8080 | 80.80% |
| Glucocorticoid receptor binding | + | 0.8538 | 85.38% |
| Aromatase binding | + | 0.8263 | 82.63% |
| PPAR gamma | + | 0.7835 | 78.35% |
| Honey bee toxicity | - | 0.6075 | 60.75% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9537 | 95.37% |
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 |
|---|---|---|---|---|
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 99.95% | 96.31% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.90% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.86% | 96.61% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 99.73% | 97.64% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 99.53% | 98.33% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 99.42% | 94.66% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.09% | 91.11% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 98.98% | 88.42% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.45% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.45% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 98.30% | 90.08% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 97.90% | 95.38% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 97.38% | 96.76% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 96.72% | 99.52% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 96.67% | 91.81% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 96.64% | 92.12% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.53% | 85.14% |
| CHEMBL3729 | P22748 | Carbonic anhydrase IV | 96.15% | 99.23% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 95.51% | 90.93% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 95.05% | 98.24% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 94.95% | 96.47% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 94.66% | 96.67% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 93.92% | 97.31% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 93.64% | 96.90% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 93.51% | 88.56% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 93.44% | 96.67% |
| CHEMBL4801 | P29466 | Caspase-1 | 93.32% | 96.85% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 93.13% | 100.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 92.90% | 85.31% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.82% | 97.14% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 92.78% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.75% | 95.89% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 92.57% | 82.38% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 91.90% | 93.10% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.86% | 89.00% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 91.84% | 97.23% |
| CHEMBL5028 | O14672 | ADAM10 | 91.76% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.23% | 99.23% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 90.99% | 97.56% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 90.91% | 96.11% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 90.86% | 98.05% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 90.63% | 98.59% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.50% | 89.63% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 90.07% | 95.00% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 90.06% | 94.50% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 89.07% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.02% | 93.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.99% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.77% | 97.09% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 87.25% | 85.83% |
| CHEMBL1907599 | P05556 | Integrin alpha-4/beta-1 | 86.25% | 92.86% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.74% | 93.03% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.71% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.41% | 99.17% |
| CHEMBL205 | P00918 | Carbonic anhydrase II | 84.39% | 98.44% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 84.14% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.80% | 98.75% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 82.29% | 96.25% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 82.23% | 95.34% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 81.81% | 95.00% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 81.77% | 80.71% |
| CHEMBL4393 | P39900 | Matrix metalloproteinase 12 | 81.61% | 92.22% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 81.46% | 99.18% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.12% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.08% | 91.19% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 81.01% | 90.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.26% | 94.75% |
| CHEMBL1801 | P00747 | Plasminogen | 80.26% | 92.44% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 25079045 |
| LOTUS | LTS0184146 |
| wikiData | Q83125039 |