21978C1(D-Asn11)
| Internal ID | 63582442-26ed-4c5b-a65d-435bc5899867 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (3S)-3-[[(2R)-4-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-(8-methyldecanoylamino)propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,6S,9R,15S,18R,21S,24S,30S,31S)-9-(2-amino-2-oxoethyl)-3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C74H104N18O26/c1-6-35(2)16-9-7-8-10-22-55(96)84-45(25-39-32-79-43-20-14-12-17-40(39)43)68(111)87-47(28-54(78)95)69(112)89-50(31-61(105)106)71(114)92-63-38(5)118-74(117)51(26-52(93)41-18-11-13-19-42(41)76)90-73(116)62(36(3)24-58(99)100)91-70(113)46(27-53(77)94)85-57(98)33-80-65(108)48(29-59(101)102)86-64(107)37(4)82-67(110)49(30-60(103)104)88-66(109)44(21-15-23-75)83-56(97)34-81-72(63)115/h11-14,17-20,32,35-38,44-51,62-63,79H,6-10,15-16,21-31,33-34,75-76H2,1-5H3,(H2,77,94)(H2,78,95)(H,80,108)(H,81,115)(H,82,110)(H,83,97)(H,84,96)(H,85,98)(H,86,107)(H,87,111)(H,88,109)(H,89,112)(H,90,116)(H,91,113)(H,92,114)(H,99,100)(H,101,102)(H,103,104)(H,105,106)/t35?,36?,37-,38+,44+,45+,46-,47-,48+,49+,50+,51+,62+,63+/m1/s1 |
| InChI Key | YWQYYJJPLVGCSY-WPOLFSPWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C74H104N18O26 |
| Molecular Weight | 1661.70 g/mol |
| Exact Mass | 1660.73691549 g/mol |
| Topological Polar Surface Area (TPSA) | 725.00 Ų |
| XlogP | -5.90 |
| Atomic LogP (AlogP) | -5.49 |
| H-Bond Acceptor | 24 |
| H-Bond Donor | 22 |
| Rotatable Bonds | 36 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8209 | 82.09% |
| Caco-2 | - | 0.8624 | 86.24% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.3110 | 31.10% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8149 | 81.49% |
| OATP1B3 inhibitior | + | 0.9236 | 92.36% |
| MATE1 inhibitior | - | 0.8409 | 84.09% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9657 | 96.57% |
| P-glycoprotein inhibitior | + | 0.7418 | 74.18% |
| P-glycoprotein substrate | + | 0.8831 | 88.31% |
| CYP3A4 substrate | + | 0.7488 | 74.88% |
| CYP2C9 substrate | + | 0.6030 | 60.30% |
| CYP2D6 substrate | - | 0.8469 | 84.69% |
| CYP3A4 inhibition | - | 0.5960 | 59.60% |
| CYP2C9 inhibition | - | 0.8852 | 88.52% |
| CYP2C19 inhibition | - | 0.8623 | 86.23% |
| CYP2D6 inhibition | - | 0.9003 | 90.03% |
| CYP1A2 inhibition | - | 0.8908 | 89.08% |
| CYP2C8 inhibition | + | 0.8315 | 83.15% |
| CYP inhibitory promiscuity | - | 0.8391 | 83.91% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6002 | 60.02% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.8954 | 89.54% |
| Skin irritation | - | 0.7882 | 78.82% |
| Skin corrosion | - | 0.9383 | 93.83% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7157 | 71.57% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8808 | 88.08% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.7640 | 76.40% |
| Acute Oral Toxicity (c) | III | 0.5898 | 58.98% |
| Estrogen receptor binding | - | 0.5166 | 51.66% |
| Androgen receptor binding | + | 0.7241 | 72.41% |
| Thyroid receptor binding | + | 0.7770 | 77.70% |
| Glucocorticoid receptor binding | + | 0.8358 | 83.58% |
| Aromatase binding | + | 0.8105 | 81.05% |
| PPAR gamma | + | 0.7759 | 77.59% |
| Honey bee toxicity | - | 0.6346 | 63.46% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9399 | 93.99% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.86% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.38% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.12% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.90% | 96.09% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 98.64% | 93.10% |
| CHEMBL3837 | P07711 | Cathepsin L | 98.04% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.20% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.07% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.05% | 90.17% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 95.54% | 90.20% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 94.01% | 97.23% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 93.91% | 88.42% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 93.49% | 96.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.99% | 97.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.92% | 98.75% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 91.74% | 96.90% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.88% | 97.14% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 90.21% | 98.05% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.66% | 96.47% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.14% | 99.23% |
| CHEMBL2208 | P49137 | MAP kinase-activated protein kinase 2 | 88.58% | 95.20% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.17% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.00% | 94.45% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 87.84% | 82.86% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.57% | 89.63% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.45% | 93.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 87.02% | 94.66% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 85.74% | 98.33% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 85.60% | 93.18% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.46% | 89.50% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 85.07% | 96.28% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 85.06% | 100.00% |
| CHEMBL4071 | P08311 | Cathepsin G | 85.05% | 94.64% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 84.43% | 88.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.30% | 98.59% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.96% | 89.00% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 83.95% | 95.56% |
| CHEMBL4801 | P29466 | Caspase-1 | 83.56% | 96.85% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.15% | 89.62% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 83.04% | 97.64% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.31% | 86.33% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 82.16% | 83.10% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 81.96% | 95.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.95% | 95.50% |
| CHEMBL1949 | P62937 | Cyclophilin A | 81.68% | 98.57% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 81.13% | 92.32% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 80.64% | 98.24% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.06% | 100.00% |
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 | 139583269 |
| LOTUS | LTS0044333 |
| wikiData | Q75057978 |