N-[1-[[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]-1,3-dihydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]dec-3-enamide
| Internal ID | cd923a55-b7ab-4499-ae57-4feea610c4f5 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | N-[1-[[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]-1,3-dihydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]dec-3-enamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C55H88N8O15/c1-11-12-13-14-15-16-17-18-43(69)59-48(32(4)5)52(74)57-38(28-64)42(68)27-46(72)62-49(33(6)7)53(75)58-39(29-65)41(67)26-45(71)61-47(31(2)3)51(73)56-36-21-24-44(70)60-50(34(8)9)54(76)63(10)40(55(77)78-30-36)25-35-19-22-37(66)23-20-35/h16-17,19-24,31-34,36,38-42,47-50,64-68H,11-15,18,25-30H2,1-10H3,(H,56,73)(H,57,74)(H,58,75)(H,59,69)(H,60,70)(H,61,71)(H,62,72) |
| InChI Key | VJUFIBLXDHQEPE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C55H88N8O15 |
| Molecular Weight | 1101.30 g/mol |
| Exact Mass | 1100.63691413 g/mol |
| Topological Polar Surface Area (TPSA) | 351.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 0.30 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 12 |
| Rotatable Bonds | 30 |
| There are no found synonyms. |
![2D Structure of N-[1-[[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]-1,3-dihydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]dec-3-enamide](https://plantaedb.com/storage/docs/compounds/2023/11/1e0dffa0-81a4-11ee-8a5c-5dd03aa281dc.jpg "2D Structure of N-[1-[[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]-1,3-dihydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]dec-3-enamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7518 | 75.18% |
| Caco-2 | - | 0.8608 | 86.08% |
| Blood Brain Barrier | - | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4675 | 46.75% |
| OATP2B1 inhibitior | - | 0.8585 | 85.85% |
| OATP1B1 inhibitior | + | 0.8025 | 80.25% |
| OATP1B3 inhibitior | + | 0.8837 | 88.37% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9555 | 95.55% |
| P-glycoprotein inhibitior | + | 0.7412 | 74.12% |
| P-glycoprotein substrate | + | 0.8558 | 85.58% |
| CYP3A4 substrate | + | 0.7259 | 72.59% |
| 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 | + | 0.7490 | 74.90% |
| CYP inhibitory promiscuity | - | 0.9407 | 94.07% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6134 | 61.34% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.8976 | 89.76% |
| Skin irritation | - | 0.7781 | 77.81% |
| Skin corrosion | - | 0.9249 | 92.49% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7146 | 71.46% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.6830 | 68.30% |
| skin sensitisation | - | 0.8691 | 86.91% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.6816 | 68.16% |
| Acute Oral Toxicity (c) | III | 0.6506 | 65.06% |
| Estrogen receptor binding | + | 0.7503 | 75.03% |
| Androgen receptor binding | + | 0.7285 | 72.85% |
| Thyroid receptor binding | + | 0.6336 | 63.36% |
| Glucocorticoid receptor binding | + | 0.7129 | 71.29% |
| Aromatase binding | + | 0.6171 | 61.71% |
| PPAR gamma | + | 0.8009 | 80.09% |
| Honey bee toxicity | - | 0.8067 | 80.67% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6415 | 64.15% |
| 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 | 99.98% | 98.95% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 98.94% | 90.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.68% | 99.17% |
| CHEMBL3891 | P07384 | Calpain 1 | 97.76% | 93.04% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.10% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.00% | 96.09% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 96.03% | 94.66% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.80% | 94.45% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 93.85% | 93.00% |
| CHEMBL4072 | P07858 | Cathepsin B | 93.74% | 93.67% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 93.62% | 97.29% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 92.48% | 89.67% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.57% | 90.71% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 91.27% | 92.86% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.72% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.64% | 95.89% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 89.33% | 93.10% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 88.32% | 96.90% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 87.80% | 92.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.79% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.54% | 100.00% |
| CHEMBL3776 | Q14790 | Caspase-8 | 86.00% | 97.06% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 85.82% | 88.56% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 85.69% | 85.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.02% | 97.25% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 84.80% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.61% | 95.50% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 84.41% | 97.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 83.80% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.74% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.73% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.79% | 90.00% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 81.64% | 96.37% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 81.36% | 89.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.99% | 100.00% |
| CHEMBL268 | P43235 | Cathepsin K | 80.48% | 96.85% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.31% | 97.50% |
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 | 78108953 |
| LOTUS | LTS0015851 |
| wikiData | Q104199524 |