N-[3-(4-hydroxyphenyl)-1-[[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]-1-oxopropan-2-yl]dec-3-enamide
| Internal ID | a005b361-017c-4b80-b954-b7103cf55f18 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | N-[3-(4-hydroxyphenyl)-1-[[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]-1-oxopropan-2-yl]dec-3-enamide |
| SMILES (Canonical) | CCCCCCC=CCC(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C(C)C)C(=O)NC2COC(=O)C(N(C(=O)C(NC(=O)C=C2)C(C)C)C)CC3=CC=C(C=C3)O |
| SMILES (Isomeric) | CCCCCCC=CCC(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(C(C)C)C(=O)NC2COC(=O)C(N(C(=O)C(NC(=O)C=C2)C(C)C)C)CC3=CC=C(C=C3)O |
| InChI | InChI=1S/C44H61N5O9/c1-7-8-9-10-11-12-13-14-37(52)46-35(25-30-15-20-33(50)21-16-30)41(54)48-39(28(2)3)42(55)45-32-19-24-38(53)47-40(29(4)5)43(56)49(6)36(44(57)58-27-32)26-31-17-22-34(51)23-18-31/h12-13,15-24,28-29,32,35-36,39-40,50-51H,7-11,14,25-27H2,1-6H3,(H,45,55)(H,46,52)(H,47,53)(H,48,54) |
| InChI Key | JAHUYDGVSJVDKF-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C44H61N5O9 |
| Molecular Weight | 804.00 g/mol |
| Exact Mass | 803.44692854 g/mol |
| Topological Polar Surface Area (TPSA) | 204.00 Ų |
| XlogP | 6.70 |
| Atomic LogP (AlogP) | 3.99 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 18 |
| There are no found synonyms. |
![2D Structure of N-[3-(4-hydroxyphenyl)-1-[[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]-1-oxopropan-2-yl]dec-3-enamide](https://plantaedb.com/storage/docs/compounds/2023/11/80b56e00-856f-11ee-a8c4-1bd8b1a01954.jpg "2D Structure of N-[3-(4-hydroxyphenyl)-1-[[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]-1-oxopropan-2-yl]dec-3-enamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9189 | 91.89% |
| Caco-2 | - | 0.8651 | 86.51% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5399 | 53.99% |
| OATP2B1 inhibitior | - | 0.5678 | 56.78% |
| OATP1B1 inhibitior | + | 0.7958 | 79.58% |
| OATP1B3 inhibitior | + | 0.8980 | 89.80% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9651 | 96.51% |
| P-glycoprotein inhibitior | + | 0.7496 | 74.96% |
| P-glycoprotein substrate | + | 0.8652 | 86.52% |
| CYP3A4 substrate | + | 0.7182 | 71.82% |
| CYP2C9 substrate | - | 0.6355 | 63.55% |
| CYP2D6 substrate | - | 0.8804 | 88.04% |
| CYP3A4 inhibition | + | 0.9587 | 95.87% |
| CYP2C9 inhibition | - | 0.8522 | 85.22% |
| CYP2C19 inhibition | - | 0.7592 | 75.92% |
| CYP2D6 inhibition | - | 0.8594 | 85.94% |
| CYP1A2 inhibition | - | 0.9261 | 92.61% |
| CYP2C8 inhibition | + | 0.7595 | 75.95% |
| CYP inhibitory promiscuity | - | 0.8938 | 89.38% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.6437 | 64.37% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.9125 | 91.25% |
| Skin irritation | - | 0.7891 | 78.91% |
| Skin corrosion | - | 0.9300 | 93.00% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7520 | 75.20% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.6039 | 60.39% |
| skin sensitisation | - | 0.8805 | 88.05% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.7132 | 71.32% |
| Acute Oral Toxicity (c) | III | 0.6970 | 69.70% |
| Estrogen receptor binding | + | 0.8447 | 84.47% |
| Androgen receptor binding | + | 0.7494 | 74.94% |
| Thyroid receptor binding | + | 0.5962 | 59.62% |
| Glucocorticoid receptor binding | + | 0.6698 | 66.98% |
| Aromatase binding | + | 0.5715 | 57.15% |
| PPAR gamma | + | 0.7663 | 76.63% |
| Honey bee toxicity | - | 0.8245 | 82.45% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.7815 | 78.15% |
| Fish aquatic toxicity | + | 0.9908 | 99.08% |
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 | 99.97% | 98.95% |
| CHEMBL4072 | P07858 | Cathepsin B | 99.73% | 93.67% |
| CHEMBL3837 | P07711 | Cathepsin L | 98.91% | 96.61% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.87% | 99.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 98.35% | 90.08% |
| CHEMBL3891 | P07384 | Calpain 1 | 98.14% | 93.04% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.37% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.58% | 91.11% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 95.95% | 93.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.75% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 95.05% | 90.71% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.96% | 92.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.97% | 89.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 91.42% | 99.35% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.46% | 95.89% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 89.77% | 96.90% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 89.48% | 94.66% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 89.13% | 93.10% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 88.10% | 97.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.62% | 90.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 87.57% | 89.50% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 86.33% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.19% | 93.56% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 86.11% | 92.29% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.18% | 95.56% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 84.63% | 89.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.56% | 91.19% |
| CHEMBL4393 | P39900 | Matrix metalloproteinase 12 | 84.37% | 92.22% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 83.57% | 89.67% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.08% | 82.38% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.61% | 98.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.56% | 98.75% |
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 | 78108928 |
| LOTUS | LTS0114911 |
| wikiData | Q104169322 |