MeOAc-D-Val-DL-N(Me)Leu-D-xiThr(1)-bAla-D-Leu-N(Me)aIle-N(Me)bAla-D-Ile-Val-D-Ala-bAla-DL-Leu-N(Me)aIle-(1)
| Internal ID | 107ddf24-5d59-4950-bdcc-c3d46d95364d |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 2-[[(2R)-2-[(2-methoxyacetyl)amino]-3-methylbutanoyl]-methylamino]-4-methyl-N-[(3S,13R,16S,19R,26S,29R,36R)-3,19,26-tris[(2R)-butan-2-yl]-4,13,24,27,37-pentamethyl-6,29-bis(2-methylpropyl)-2,5,8,12,15,18,21,25,28,31,35-undecaoxo-16-propan-2-yl-1-oxa-4,7,11,14,17,20,24,27,30,34-decazacycloheptatriacont-36-yl]pentanamide |
| SMILES (Canonical) | CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NCCC(=O)NC(C(=O)N(C(C(=O)OC(C(C(=O)NCCC(=O)NC(C(=O)N(C(C(=O)N(CCC(=O)N1)C)C(C)CC)C)CC(C)C)NC(=O)C(CC(C)C)N(C)C(=O)C(C(C)C)NC(=O)COC)C)C(C)CC)C)CC(C)C)C)C(C)C |
| SMILES (Isomeric) | CC[C@@H](C)[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)NCCC(=O)NC(C(=O)N([C@H](C(=O)OC([C@H](C(=O)NCCC(=O)N[C@@H](C(=O)N([C@H](C(=O)N(CCC(=O)N1)C)[C@H](C)CC)C)CC(C)C)NC(=O)C(CC(C)C)N(C)C(=O)[C@@H](C(C)C)NC(=O)COC)C)[C@H](C)CC)C)CC(C)C)C)C(C)C |
| InChI | InChI=1S/C69H123N13O16/c1-24-42(14)56-64(91)77-54(40(10)11)63(90)72-45(17)60(87)70-30-27-50(83)74-48(34-38(6)7)66(93)82(22)59(44(16)26-3)69(96)98-46(18)57(78-61(88)49(35-39(8)9)80(20)67(94)55(41(12)13)76-53(86)36-97-23)62(89)71-31-28-51(84)73-47(33-37(4)5)65(92)81(21)58(43(15)25-2)68(95)79(19)32-29-52(85)75-56/h37-49,54-59H,24-36H2,1-23H3,(H,70,87)(H,71,89)(H,72,90)(H,73,84)(H,74,83)(H,75,85)(H,76,86)(H,77,91)(H,78,88)/t42-,43-,44-,45-,46?,47-,48?,49?,54+,55-,56-,57-,58+,59+/m1/s1 |
| InChI Key | ZIKOVLSVUZAQSZ-WHJHZIBYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C69H123N13O16 |
| Molecular Weight | 1390.80 g/mol |
| Exact Mass | 1389.92107489 g/mol |
| Topological Polar Surface Area (TPSA) | 379.00 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 1.92 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 21 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6296 | 62.96% |
| Caco-2 | - | 0.8577 | 85.77% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.7497 | 74.97% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8105 | 81.05% |
| OATP1B3 inhibitior | + | 0.8868 | 88.68% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9664 | 96.64% |
| P-glycoprotein inhibitior | + | 0.7429 | 74.29% |
| P-glycoprotein substrate | + | 0.8871 | 88.71% |
| CYP3A4 substrate | + | 0.7343 | 73.43% |
| CYP2C9 substrate | - | 0.6009 | 60.09% |
| CYP2D6 substrate | - | 0.8620 | 86.20% |
| CYP3A4 inhibition | - | 0.8221 | 82.21% |
| CYP2C9 inhibition | - | 0.8810 | 88.10% |
| CYP2C19 inhibition | - | 0.9098 | 90.98% |
| CYP2D6 inhibition | - | 0.9189 | 91.89% |
| CYP1A2 inhibition | - | 0.9277 | 92.77% |
| CYP2C8 inhibition | + | 0.6910 | 69.10% |
| CYP inhibitory promiscuity | - | 0.9889 | 98.89% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.5911 | 59.11% |
| Eye corrosion | - | 0.9833 | 98.33% |
| Eye irritation | - | 0.8961 | 89.61% |
| Skin irritation | - | 0.7789 | 77.89% |
| Skin corrosion | - | 0.9243 | 92.43% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6962 | 69.62% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.6198 | 61.98% |
| skin sensitisation | - | 0.8673 | 86.73% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.7345 | 73.45% |
| Acute Oral Toxicity (c) | III | 0.6468 | 64.68% |
| Estrogen receptor binding | + | 0.7219 | 72.19% |
| Androgen receptor binding | + | 0.7103 | 71.03% |
| Thyroid receptor binding | + | 0.6130 | 61.30% |
| Glucocorticoid receptor binding | + | 0.7306 | 73.06% |
| Aromatase binding | + | 0.7276 | 72.76% |
| PPAR gamma | + | 0.7959 | 79.59% |
| Honey bee toxicity | - | 0.6469 | 64.69% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | - | 0.7277 | 72.77% |
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 | 99.83% | 98.95% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 99.46% | 94.50% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 99.03% | 90.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.41% | 96.09% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 98.20% | 94.66% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 97.67% | 98.59% |
| CHEMBL3837 | P07711 | Cathepsin L | 96.80% | 96.61% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 96.50% | 97.56% |
| CHEMBL283 | P08254 | Matrix metalloproteinase 3 | 95.90% | 97.29% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.32% | 97.25% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 94.18% | 96.31% |
| CHEMBL1949 | P62937 | Cyclophilin A | 92.58% | 98.57% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 92.43% | 98.05% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 92.02% | 89.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.24% | 97.09% |
| CHEMBL4662 | P28074 | Proteasome Macropain subunit MB1 | 89.93% | 93.85% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.64% | 93.56% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 89.56% | 93.10% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 89.02% | 96.90% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 89.01% | 97.47% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.73% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.08% | 91.11% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.93% | 96.47% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 87.93% | 95.71% |
| CHEMBL3691 | Q13822 | Autotaxin | 87.61% | 96.39% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.42% | 94.33% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 87.28% | 92.12% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 87.27% | 88.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.07% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.72% | 99.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.49% | 97.14% |
| CHEMBL4461 | Q9NTG7 | NAD-dependent deacetylase sirtuin 3 | 84.90% | 94.36% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.76% | 93.03% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.61% | 95.93% |
| CHEMBL228 | P31645 | Serotonin transporter | 84.24% | 95.51% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.74% | 100.00% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 83.25% | 90.95% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 83.20% | 96.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.07% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.03% | 90.00% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 83.02% | 94.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.86% | 90.71% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.56% | 93.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.32% | 91.03% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 82.20% | 89.67% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.93% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.93% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.88% | 94.75% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 81.81% | 95.92% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 81.46% | 95.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.10% | 82.38% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.83% | 97.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.49% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101096427 |
| LOTUS | LTS0203713 |
| wikiData | Q105376406 |