N-[5-[[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]-3-hydroxy-1-(4-hydroxyphenyl)-5-oxopentan-2-yl]dec-3-enamide
| Internal ID | 22ec8f3e-50bc-4c1e-8b07-76c48cf8a9b5 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | N-[5-[[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]-3-hydroxy-1-(4-hydroxyphenyl)-5-oxopentan-2-yl]dec-3-enamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C56H83N7O14/c1-9-10-11-12-13-14-15-16-46(69)58-41(27-36-17-22-39(65)23-18-36)44(67)29-48(71)62-51(34(4)5)54(74)59-42(31-64)45(68)30-49(72)61-50(33(2)3)53(73)57-38-21-26-47(70)60-52(35(6)7)55(75)63(8)43(56(76)77-32-38)28-37-19-24-40(66)25-20-37/h14-15,17-26,33-35,38,41-45,50-52,64-68H,9-13,16,27-32H2,1-8H3,(H,57,73)(H,58,69)(H,59,74)(H,60,70)(H,61,72)(H,62,71) |
| InChI Key | PUILMNOUWJCJQI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C56H83N7O14 |
| Molecular Weight | 1078.30 g/mol |
| Exact Mass | 1077.59980035 g/mol |
| Topological Polar Surface Area (TPSA) | 322.00 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 2.11 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 28 |
| There are no found synonyms. |
![2D Structure of N-[5-[[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]-3-hydroxy-1-(4-hydroxyphenyl)-5-oxopentan-2-yl]dec-3-enamide](https://plantaedb.com/storage/docs/compounds/2023/11/f92eb720-8722-11ee-93e1-3bd590684af8.jpg "2D Structure of N-[5-[[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]-3-hydroxy-1-(4-hydroxyphenyl)-5-oxopentan-2-yl]dec-3-enamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7514 | 75.14% |
| Caco-2 | - | 0.8629 | 86.29% |
| Blood Brain Barrier | - | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.4562 | 45.62% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.8003 | 80.03% |
| OATP1B3 inhibitior | + | 0.8927 | 89.27% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9606 | 96.06% |
| P-glycoprotein inhibitior | + | 0.7417 | 74.17% |
| P-glycoprotein substrate | + | 0.8604 | 86.04% |
| CYP3A4 substrate | + | 0.7345 | 73.45% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8731 | 87.31% |
| CYP3A4 inhibition | + | 0.9226 | 92.26% |
| CYP2C9 inhibition | - | 0.8612 | 86.12% |
| CYP2C19 inhibition | - | 0.8358 | 83.58% |
| CYP2D6 inhibition | - | 0.8636 | 86.36% |
| CYP1A2 inhibition | - | 0.9329 | 93.29% |
| CYP2C8 inhibition | + | 0.7648 | 76.48% |
| CYP inhibitory promiscuity | - | 0.8813 | 88.13% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6029 | 60.29% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.8982 | 89.82% |
| Skin irritation | - | 0.7826 | 78.26% |
| Skin corrosion | - | 0.9295 | 92.95% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7203 | 72.03% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.6455 | 64.55% |
| skin sensitisation | - | 0.8805 | 88.05% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.6390 | 63.90% |
| Acute Oral Toxicity (c) | III | 0.6678 | 66.78% |
| Estrogen receptor binding | + | 0.7578 | 75.78% |
| Androgen receptor binding | + | 0.7499 | 74.99% |
| Thyroid receptor binding | + | 0.6238 | 62.38% |
| Glucocorticoid receptor binding | + | 0.7354 | 73.54% |
| Aromatase binding | + | 0.6130 | 61.30% |
| PPAR gamma | + | 0.7922 | 79.22% |
| Honey bee toxicity | - | 0.7833 | 78.33% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6415 | 64.15% |
| Fish aquatic toxicity | + | 0.9741 | 97.41% |
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% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 99.04% | 90.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.73% | 99.17% |
| CHEMBL4072 | P07858 | Cathepsin B | 98.31% | 93.67% |
| CHEMBL3891 | P07384 | Calpain 1 | 98.27% | 93.04% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.55% | 96.09% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 96.26% | 94.66% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.23% | 91.11% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 95.00% | 97.29% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.61% | 94.45% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 94.08% | 93.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 93.63% | 89.67% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 92.79% | 92.86% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.88% | 90.71% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 91.75% | 93.10% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.72% | 89.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 90.18% | 88.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.64% | 95.89% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.03% | 92.08% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 88.74% | 96.90% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.98% | 100.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 87.84% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.41% | 93.56% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 85.61% | 97.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 85.51% | 85.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.92% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.27% | 95.56% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 83.87% | 95.52% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.69% | 97.25% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 83.54% | 89.33% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 82.48% | 94.45% |
| CHEMBL236 | P41143 | Delta opioid receptor | 82.46% | 99.35% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 81.53% | 96.37% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.44% | 89.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.38% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.19% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.00% | 90.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.94% | 100.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.46% | 95.83% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.31% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.00% | 95.89% |
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 | 73835616 |
| LOTUS | LTS0258044 |
| wikiData | Q104195438 |