N-[1-[[1-[[1,3-dihydroxy-5-[[1-[[3-[(4-hydroxyphenyl)methyl]-4-methyl-2,5,8-trioxo-6-propan-2-yl-1-oxa-4,7-diazacyclododec-9-en-11-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]dec-3-enamide
| Internal ID | 231d91a2-7e0c-4397-b9cf-e1455a5d7cdc |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | N-[1-[[1-[[1,3-dihydroxy-5-[[1-[[3-[(4-hydroxyphenyl)methyl]-4-methyl-2,5,8-trioxo-6-propan-2-yl-1-oxa-4,7-diazacyclododec-9-en-11-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]dec-3-enamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C51H81N7O12/c1-11-12-13-14-15-16-17-18-41(62)53-37(25-30(2)3)47(65)57-45(32(6)7)49(67)54-38(28-59)40(61)27-43(64)56-44(31(4)5)48(66)52-35-21-24-42(63)55-46(33(8)9)50(68)58(10)39(51(69)70-29-35)26-34-19-22-36(60)23-20-34/h16-17,19-24,30-33,35,37-40,44-46,59-61H,11-15,18,25-29H2,1-10H3,(H,52,66)(H,53,62)(H,54,67)(H,55,63)(H,56,64)(H,57,65) |
| InChI Key | LCUIMXBTIQXBRX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C51H81N7O12 |
| Molecular Weight | 984.20 g/mol |
| Exact Mass | 983.59432104 g/mol |
| Topological Polar Surface Area (TPSA) | 282.00 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 2.46 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 26 |
| There are no found synonyms. |
![2D Structure of N-[1-[[1-[[1,3-dihydroxy-5-[[1-[[3-[(4-hydroxyphenyl)methyl]-4-methyl-2,5,8-trioxo-6-propan-2-yl-1-oxa-4,7-diazacyclododec-9-en-11-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]dec-3-enamide](https://plantaedb.com/storage/docs/compounds/2023/11/9a6b5580-8291-11ee-94ac-3be7e8daa270.jpg "2D Structure of N-[1-[[1-[[1,3-dihydroxy-5-[[1-[[3-[(4-hydroxyphenyl)methyl]-4-methyl-2,5,8-trioxo-6-propan-2-yl-1-oxa-4,7-diazacyclododec-9-en-11-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]dec-3-enamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7518 | 75.18% |
| Caco-2 | - | 0.8623 | 86.23% |
| Blood Brain Barrier | - | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.4675 | 46.75% |
| OATP2B1 inhibitior | - | 0.8529 | 85.29% |
| OATP1B1 inhibitior | + | 0.8050 | 80.50% |
| OATP1B3 inhibitior | + | 0.8837 | 88.37% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9717 | 97.17% |
| P-glycoprotein inhibitior | + | 0.7425 | 74.25% |
| P-glycoprotein substrate | + | 0.8781 | 87.81% |
| CYP3A4 substrate | + | 0.7382 | 73.82% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8731 | 87.31% |
| CYP3A4 inhibition | + | 0.8683 | 86.83% |
| CYP2C9 inhibition | - | 0.8877 | 88.77% |
| CYP2C19 inhibition | - | 0.8629 | 86.29% |
| CYP2D6 inhibition | - | 0.8895 | 88.95% |
| CYP1A2 inhibition | - | 0.9246 | 92.46% |
| CYP2C8 inhibition | + | 0.7994 | 79.94% |
| CYP inhibitory promiscuity | - | 0.9407 | 94.07% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6134 | 61.34% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.9000 | 90.00% |
| Skin irritation | - | 0.7781 | 77.81% |
| Skin corrosion | - | 0.9249 | 92.49% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6901 | 69.01% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.7166 | 71.66% |
| skin sensitisation | - | 0.8691 | 86.91% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.7256 | 72.56% |
| Acute Oral Toxicity (c) | III | 0.6506 | 65.06% |
| Estrogen receptor binding | + | 0.7942 | 79.42% |
| Androgen receptor binding | + | 0.7308 | 73.08% |
| Thyroid receptor binding | + | 0.5915 | 59.15% |
| Glucocorticoid receptor binding | + | 0.6689 | 66.89% |
| Aromatase binding | + | 0.6449 | 64.49% |
| PPAR gamma | + | 0.7953 | 79.53% |
| Honey bee toxicity | - | 0.7659 | 76.59% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6515 | 65.15% |
| Fish aquatic toxicity | + | 0.9219 | 92.19% |
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 | 99.99% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 99.23% | 99.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 98.76% | 90.08% |
| CHEMBL4072 | P07858 | Cathepsin B | 98.64% | 93.67% |
| CHEMBL3891 | P07384 | Calpain 1 | 98.48% | 93.04% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.06% | 91.11% |
| CHEMBL3837 | P07711 | Cathepsin L | 97.51% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.48% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 95.35% | 92.08% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 95.16% | 90.71% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 94.97% | 93.10% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 94.80% | 93.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.76% | 93.56% |
| CHEMBL268 | P43235 | Cathepsin K | 94.24% | 96.85% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.50% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.03% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 93.02% | 95.89% |
| CHEMBL236 | P41143 | Delta opioid receptor | 91.74% | 99.35% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 91.64% | 96.90% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 90.49% | 94.66% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 89.84% | 94.45% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 89.54% | 89.67% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.24% | 97.29% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 86.77% | 85.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 86.70% | 90.93% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 86.29% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.19% | 97.09% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 85.99% | 97.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.89% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.04% | 100.00% |
| CHEMBL3776 | Q14790 | Caspase-8 | 84.80% | 97.06% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.69% | 92.86% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.51% | 89.50% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 84.06% | 92.29% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.87% | 95.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.87% | 96.47% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.99% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.67% | 96.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 81.83% | 98.05% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 81.78% | 96.37% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.74% | 100.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.62% | 100.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.53% | 88.56% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.51% | 95.83% |
| CHEMBL1949 | P62937 | Cyclophilin A | 80.50% | 98.57% |
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 | 162949718 |
| LOTUS | LTS0101284 |
| wikiData | Q104170830 |