3-amino-N-[3-butan-2-yl-7,10,10-trimethyl-12-(2-methylpropyl)-2,5,9,11-tetraoxo-1,4,8-trioxacyclododec-6-yl]-2-hydroxybenzamide
| Internal ID | 6a9ea416-33f3-458c-a3aa-4dbf7b43675a |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 3-amino-N-[3-butan-2-yl-7,10,10-trimethyl-12-(2-methylpropyl)-2,5,9,11-tetraoxo-1,4,8-trioxacyclododec-6-yl]-2-hydroxybenzamide |
| SMILES (Canonical) | CCC(C)C1C(=O)OC(C(=O)C(C(=O)OC(C(C(=O)O1)NC(=O)C2=C(C(=CC=C2)N)O)C)(C)C)CC(C)C |
| SMILES (Isomeric) | CCC(C)C1C(=O)OC(C(=O)C(C(=O)OC(C(C(=O)O1)NC(=O)C2=C(C(=CC=C2)N)O)C)(C)C)CC(C)C |
| InChI | InChI=1S/C27H38N2O9/c1-8-14(4)21-25(34)37-18(12-13(2)3)22(31)27(6,7)26(35)36-15(5)19(24(33)38-21)29-23(32)16-10-9-11-17(28)20(16)30/h9-11,13-15,18-19,21,30H,8,12,28H2,1-7H3,(H,29,32) |
| InChI Key | BSCCLPUIXMSPIT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H38N2O9 |
| Molecular Weight | 534.60 g/mol |
| Exact Mass | 534.25773079 g/mol |
| Topological Polar Surface Area (TPSA) | 171.00 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 2.53 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 3-amino-N-[3-butan-2-yl-7,10,10-trimethyl-12-(2-methylpropyl)-2,5,9,11-tetraoxo-1,4,8-trioxacyclododec-6-yl]-2-hydroxybenzamide](https://plantaedb.com/storage/docs/compounds/2023/11/1e815390-8611-11ee-9ed0-d307e6331a62.jpg "2D Structure of 3-amino-N-[3-butan-2-yl-7,10,10-trimethyl-12-(2-methylpropyl)-2,5,9,11-tetraoxo-1,4,8-trioxacyclododec-6-yl]-2-hydroxybenzamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5515 | 55.15% |
| Caco-2 | - | 0.8039 | 80.39% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5664 | 56.64% |
| OATP2B1 inhibitior | - | 0.8553 | 85.53% |
| OATP1B1 inhibitior | + | 0.7866 | 78.66% |
| OATP1B3 inhibitior | + | 0.8783 | 87.83% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.8765 | 87.65% |
| P-glycoprotein inhibitior | + | 0.7695 | 76.95% |
| P-glycoprotein substrate | + | 0.7824 | 78.24% |
| CYP3A4 substrate | + | 0.6316 | 63.16% |
| CYP2C9 substrate | + | 0.8106 | 81.06% |
| CYP2D6 substrate | - | 0.8293 | 82.93% |
| CYP3A4 inhibition | - | 0.5836 | 58.36% |
| CYP2C9 inhibition | - | 0.8223 | 82.23% |
| CYP2C19 inhibition | - | 0.8705 | 87.05% |
| CYP2D6 inhibition | - | 0.9182 | 91.82% |
| CYP1A2 inhibition | - | 0.8300 | 83.00% |
| CYP2C8 inhibition | + | 0.4448 | 44.48% |
| CYP inhibitory promiscuity | - | 0.8976 | 89.76% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8543 | 85.43% |
| Carcinogenicity (trinary) | Non-required | 0.6378 | 63.78% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.9505 | 95.05% |
| Skin irritation | - | 0.8208 | 82.08% |
| Skin corrosion | - | 0.9402 | 94.02% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6063 | 60.63% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.6996 | 69.96% |
| skin sensitisation | - | 0.8229 | 82.29% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.6598 | 65.98% |
| Acute Oral Toxicity (c) | III | 0.6767 | 67.67% |
| Estrogen receptor binding | + | 0.8147 | 81.47% |
| Androgen receptor binding | + | 0.7139 | 71.39% |
| Thyroid receptor binding | + | 0.6469 | 64.69% |
| Glucocorticoid receptor binding | + | 0.8268 | 82.68% |
| Aromatase binding | + | 0.5890 | 58.90% |
| PPAR gamma | + | 0.7581 | 75.81% |
| Honey bee toxicity | - | 0.8445 | 84.45% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.8434 | 84.34% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.10% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.55% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.14% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.35% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.24% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.49% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.29% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.63% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.32% | 94.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.91% | 96.47% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.71% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.61% | 97.09% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.07% | 85.11% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.86% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.73% | 97.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.69% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 78156253 |
| LOTUS | LTS0231135 |
| wikiData | Q103816972 |