Unk-D-Leu-D-Asp-D-aThr(1)-D-Val-D-Val-D-Ser-Val-D-Gln-Val-xiIle-Glu-(1)
| Internal ID | 04806469-c986-41a9-a410-07ebd0549684 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (3R)-4-[[(3S,6S,9S,12R,15S,18R,21R,24R,27R,28R)-12-(3-amino-3-oxopropyl)-6-butan-2-yl-3-(2-carboxyethyl)-18-(hydroxymethyl)-28-methyl-2,5,8,11,14,17,20,23,26-nonaoxo-9,15,21,24-tetra(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-3-[[(2R)-2-[[(3S)-3-hydroxydecanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid |
| SMILES (Canonical) | CCCCCCCC(CC(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC1C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)C(C)C)C(C)C)CO)C(C)C)CCC(=O)N)C(C)C)C(C)CC)CCC(=O)O)C)O |
| SMILES (Isomeric) | CCCCCCC[C@@H](CC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H]1[C@H](OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC1=O)C(C)C)C(C)C)CO)C(C)C)CCC(=O)N)C(C)C)C(C)CC)CCC(=O)O)C)O |
| InChI | InChI=1S/C63H108N12O20/c1-15-17-18-19-20-21-37(77)27-44(79)65-40(26-30(3)4)54(85)68-41(28-46(82)83)55(86)75-52-36(14)95-63(94)39(23-25-45(80)81)67-61(92)51(35(13)16-2)74-60(91)49(33(9)10)70-53(84)38(22-24-43(64)78)66-57(88)47(31(5)6)71-56(87)42(29-76)69-58(89)48(32(7)8)72-59(90)50(34(11)12)73-62(52)93/h30-42,47-52,76-77H,15-29H2,1-14H3,(H2,64,78)(H,65,79)(H,66,88)(H,67,92)(H,68,85)(H,69,89)(H,70,84)(H,71,87)(H,72,90)(H,73,93)(H,74,91)(H,75,86)(H,80,81)(H,82,83)/t35?,36-,37+,38-,39+,40-,41-,42-,47+,48-,49+,50-,51+,52-/m1/s1 |
| InChI Key | MMVSTTKMXIEOJW-MTQKTPQZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C63H108N12O20 |
| Molecular Weight | 1353.60 g/mol |
| Exact Mass | 1352.78028388 g/mol |
| Topological Polar Surface Area (TPSA) | 505.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | -1.31 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 16 |
| Rotatable Bonds | 30 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5519 | 55.19% |
| Caco-2 | - | 0.8592 | 85.92% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.4788 | 47.88% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8154 | 81.54% |
| OATP1B3 inhibitior | + | 0.8905 | 89.05% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9572 | 95.72% |
| P-glycoprotein inhibitior | + | 0.7411 | 74.11% |
| P-glycoprotein substrate | + | 0.8792 | 87.92% |
| CYP3A4 substrate | + | 0.7086 | 70.86% |
| CYP2C9 substrate | - | 0.5936 | 59.36% |
| CYP2D6 substrate | - | 0.8651 | 86.51% |
| CYP3A4 inhibition | - | 0.6538 | 65.38% |
| CYP2C9 inhibition | - | 0.9372 | 93.72% |
| CYP2C19 inhibition | - | 0.9297 | 92.97% |
| CYP2D6 inhibition | - | 0.9202 | 92.02% |
| CYP1A2 inhibition | - | 0.9360 | 93.60% |
| CYP2C8 inhibition | + | 0.6504 | 65.04% |
| CYP inhibitory promiscuity | - | 0.9893 | 98.93% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6408 | 64.08% |
| Eye corrosion | - | 0.9855 | 98.55% |
| Eye irritation | - | 0.8958 | 89.58% |
| Skin irritation | - | 0.7942 | 79.42% |
| Skin corrosion | - | 0.9365 | 93.65% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6932 | 69.32% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5425 | 54.25% |
| skin sensitisation | - | 0.8683 | 86.83% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.5321 | 53.21% |
| Acute Oral Toxicity (c) | III | 0.7165 | 71.65% |
| Estrogen receptor binding | + | 0.6758 | 67.58% |
| Androgen receptor binding | + | 0.7095 | 70.95% |
| Thyroid receptor binding | + | 0.5778 | 57.78% |
| Glucocorticoid receptor binding | + | 0.7010 | 70.10% |
| Aromatase binding | + | 0.7165 | 71.65% |
| PPAR gamma | + | 0.7775 | 77.75% |
| Honey bee toxicity | - | 0.7537 | 75.37% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5196 | 51.96% |
| Fish aquatic toxicity | - | 0.4421 | 44.21% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.78% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.77% | 96.61% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.48% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 97.68% | 93.56% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.35% | 89.63% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 96.72% | 90.24% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 96.69% | 96.47% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 96.65% | 92.08% |
| CHEMBL236 | P41143 | Delta opioid receptor | 96.56% | 99.35% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.56% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.47% | 90.17% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 96.07% | 98.05% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.91% | 91.11% |
| CHEMBL4801 | P29466 | Caspase-1 | 95.69% | 96.85% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 94.01% | 91.81% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 92.89% | 90.20% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 92.85% | 97.29% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 91.45% | 96.90% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 91.44% | 89.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.42% | 90.71% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 91.41% | 96.11% |
| CHEMBL3776 | Q14790 | Caspase-8 | 91.29% | 97.06% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 90.68% | 96.00% |
| CHEMBL3468 | P55210 | Caspase-7 | 90.50% | 95.68% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 89.40% | 97.23% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 88.25% | 98.10% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.83% | 100.00% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 87.83% | 92.32% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 87.22% | 97.64% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 87.21% | 95.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.57% | 90.08% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.30% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.10% | 97.09% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 85.71% | 88.42% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.99% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.66% | 95.56% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 84.21% | 100.00% |
| CHEMBL4374 | Q9Y5X4 | Photoreceptor-specific nuclear receptor | 84.15% | 85.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.15% | 93.00% |
| CHEMBL1949 | P62937 | Cyclophilin A | 83.87% | 98.57% |
| CHEMBL1801 | P00747 | Plasminogen | 83.41% | 92.44% |
| CHEMBL2334 | P42574 | Caspase-3 | 83.33% | 98.25% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.27% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.98% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.96% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.88% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.77% | 97.25% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.48% | 100.00% |
| CHEMBL209 | P07477 | Trypsin I | 80.84% | 90.00% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 80.74% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139586273 |
| LOTUS | LTS0248212 |
| wikiData | Q105168132 |