DL-N(Me2)Val-DL-OVal-DL-N(Me)Ser(Me)-DL-N(Me)Leu-DL-N(Me)xiThr(1)-DL-N(Me)Ser(Me)-DL-N(Me)xiIle-DL-Ala-DL-N(Me)Leu-DL-Tyr(Me)-DL-N(Me)Ala-(1)
| Internal ID | ab3f7f31-61ab-4980-b83e-762a39ab10c6 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | [1-[[1-[[1-[[15-butan-2-yl-18-(methoxymethyl)-6-[(4-methoxyphenyl)methyl]-3,4,10,12,16,19,22-heptamethyl-9-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methoxy-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl] 2-(dimethylamino)-3-methylbutanoate |
| SMILES (Canonical) | CCC(C)C1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)OC(C(C(=O)N(C(C(=O)N1C)COC)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(COC)N(C)C(=O)C(C(C)C)OC(=O)C(C(C)C)N(C)C)C)C)C)CC2=CC=C(C=C2)OC)CC(C)C)C)C |
| SMILES (Isomeric) | CCC(C)C1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)OC(C(C(=O)N(C(C(=O)N1C)COC)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(COC)N(C)C(=O)C(C(C)C)OC(=O)C(C(C)C)N(C)C)C)C)C)CC2=CC=C(C=C2)OC)CC(C)C)C)C |
| InChI | InChI=1S/C65H110N10O16/c1-26-40(10)52-56(77)66-41(11)57(78)70(17)47(31-36(2)3)55(76)67-46(33-44-27-29-45(89-25)30-28-44)58(79)69(16)42(12)64(85)90-43(13)53(62(83)72(19)50(35-88-24)61(82)74(52)21)75(22)59(80)48(32-37(4)5)71(18)60(81)49(34-87-23)73(20)63(84)54(39(8)9)91-65(86)51(38(6)7)68(14)15/h27-30,36-43,46-54H,26,31-35H2,1-25H3,(H,66,77)(H,67,76) |
| InChI Key | LVHKHLZPRPTQJG-UHFFFAOYSA-N |
| Popularity | 12 references in papers |
| Molecular Formula | C65H110N10O16 |
| Molecular Weight | 1287.60 g/mol |
| Exact Mass | 1286.81012746 g/mol |
| Topological Polar Surface Area (TPSA) | 284.00 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 2.57 |
| H-Bond Acceptor | 17 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 24 |
| SCHEMBL10021840 |
| 1029227-48-2 |
| DL-N(Me2)Val-DL-OVal-DL-N(Me)Ser(Me)-DL-N(Me)Leu-DL-N(Me)xiThr(1)-DL-N(Me)Ser(Me)-DL-N(Me)xiIle-DL-Ala-DL-N(Me)Leu-DL-Tyr(Me)-DL-N(Me)Ala-(1) |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7978 | 79.78% |
| Caco-2 | - | 0.8577 | 85.77% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.6943 | 69.43% |
| OATP2B1 inhibitior | - | 0.7193 | 71.93% |
| OATP1B1 inhibitior | + | 0.8021 | 80.21% |
| OATP1B3 inhibitior | + | 0.9162 | 91.62% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9738 | 97.38% |
| P-glycoprotein inhibitior | + | 0.7485 | 74.85% |
| P-glycoprotein substrate | + | 0.8632 | 86.32% |
| CYP3A4 substrate | + | 0.7474 | 74.74% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7364 | 73.64% |
| CYP3A4 inhibition | - | 0.6002 | 60.02% |
| CYP2C9 inhibition | - | 0.8573 | 85.73% |
| CYP2C19 inhibition | - | 0.8812 | 88.12% |
| CYP2D6 inhibition | - | 0.8740 | 87.40% |
| CYP1A2 inhibition | - | 0.8744 | 87.44% |
| CYP2C8 inhibition | + | 0.7880 | 78.80% |
| CYP inhibitory promiscuity | - | 0.9227 | 92.27% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.6019 | 60.19% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.8981 | 89.81% |
| Skin irritation | - | 0.7838 | 78.38% |
| Skin corrosion | - | 0.9386 | 93.86% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7180 | 71.80% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8772 | 87.72% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.8654 | 86.54% |
| Acute Oral Toxicity (c) | III | 0.6817 | 68.17% |
| Estrogen receptor binding | + | 0.7899 | 78.99% |
| Androgen receptor binding | + | 0.7740 | 77.40% |
| Thyroid receptor binding | + | 0.6619 | 66.19% |
| Glucocorticoid receptor binding | + | 0.7877 | 78.77% |
| Aromatase binding | + | 0.6504 | 65.04% |
| PPAR gamma | + | 0.8193 | 81.93% |
| Honey bee toxicity | - | 0.6690 | 66.90% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8236 | 82.36% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.66% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.31% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.02% | 96.61% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.49% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.28% | 97.25% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 94.74% | 94.50% |
| CHEMBL1949 | P62937 | Cyclophilin A | 94.13% | 98.57% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 94.09% | 90.24% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.92% | 99.17% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 93.20% | 98.59% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 92.75% | 96.47% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 92.62% | 89.67% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 92.30% | 93.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.02% | 94.45% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.99% | 90.08% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.79% | 95.93% |
| CHEMBL204 | P00734 | Thrombin | 90.84% | 96.01% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.83% | 94.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.31% | 96.77% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.38% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.56% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.46% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.26% | 96.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 86.07% | 93.65% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.93% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.54% | 85.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.69% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.36% | 90.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.17% | 95.71% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.92% | 97.33% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 81.20% | 97.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.96% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 25184343 |
| LOTUS | LTS0191027 |
| wikiData | Q104171365 |