CID 24864461
| Internal ID | 846cd3cd-5fb4-43c2-ad73-9bd755fcfcb8 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | N-[(6S,7R)-3-butan-2-yl-7,10,10-trimethyl-12-(2-methylpropyl)-2,5,9,11-tetraoxo-1,4,8-trioxacyclododec-6-yl]-3-formamido-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)NC=O)O)C)(C)C)CC(C)C |
| SMILES (Isomeric) | CCC(C)C1C(=O)OC(C(=O)C(C(=O)O[C@@H]([C@@H](C(=O)O1)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)(C)C)CC(C)C |
| InChI | InChI=1S/C28H38N2O10/c1-8-15(4)22-26(36)39-19(12-14(2)3)23(33)28(6,7)27(37)38-16(5)20(25(35)40-22)30-24(34)17-10-9-11-18(21(17)32)29-13-31/h9-11,13-16,19-20,22,32H,8,12H2,1-7H3,(H,29,31)(H,30,34)/t15?,16-,19?,20+,22?/m1/s1 |
| InChI Key | DGUFUEHCXSEKMT-NLXIBCKHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H38N2O10 |
| Molecular Weight | 562.60 g/mol |
| Exact Mass | 562.25264541 g/mol |
| Topological Polar Surface Area (TPSA) | 174.00 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 2.52 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| N-[(6S,7R)-3-butan-2-yl-7,10,10-trimethyl-12-(2-methylpropyl)-2,5,9,11-tetraoxo-1,4,8-trioxacyclododec-6-yl]-3-formamido-2-hydroxybenzamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4885 | 48.85% |
| Caco-2 | - | 0.8175 | 81.75% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6319 | 63.19% |
| OATP2B1 inhibitior | - | 0.5725 | 57.25% |
| OATP1B1 inhibitior | - | 0.3181 | 31.81% |
| OATP1B3 inhibitior | + | 0.8621 | 86.21% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9334 | 93.34% |
| P-glycoprotein inhibitior | + | 0.7537 | 75.37% |
| P-glycoprotein substrate | + | 0.7540 | 75.40% |
| CYP3A4 substrate | + | 0.6462 | 64.62% |
| CYP2C9 substrate | + | 0.8087 | 80.87% |
| CYP2D6 substrate | - | 0.8703 | 87.03% |
| CYP3A4 inhibition | - | 0.6329 | 63.29% |
| CYP2C9 inhibition | - | 0.7962 | 79.62% |
| CYP2C19 inhibition | - | 0.8733 | 87.33% |
| CYP2D6 inhibition | - | 0.9222 | 92.22% |
| CYP1A2 inhibition | - | 0.8350 | 83.50% |
| CYP2C8 inhibition | + | 0.6056 | 60.56% |
| CYP inhibitory promiscuity | - | 0.8479 | 84.79% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8743 | 87.43% |
| Carcinogenicity (trinary) | Non-required | 0.6604 | 66.04% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.9503 | 95.03% |
| Skin irritation | - | 0.8163 | 81.63% |
| Skin corrosion | - | 0.9392 | 93.92% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5089 | 50.89% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.7068 | 70.68% |
| skin sensitisation | - | 0.8235 | 82.35% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.7270 | 72.70% |
| Acute Oral Toxicity (c) | III | 0.6765 | 67.65% |
| Estrogen receptor binding | + | 0.7815 | 78.15% |
| Androgen receptor binding | + | 0.7169 | 71.69% |
| Thyroid receptor binding | + | 0.6465 | 64.65% |
| Glucocorticoid receptor binding | + | 0.8174 | 81.74% |
| Aromatase binding | + | 0.5695 | 56.95% |
| PPAR gamma | + | 0.7988 | 79.88% |
| Honey bee toxicity | - | 0.8161 | 81.61% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8995 | 89.95% |
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 | 97.45% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.76% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.21% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.71% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.61% | 97.25% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 92.10% | 89.34% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.60% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.12% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.97% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.78% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.10% | 96.47% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 86.00% | 85.11% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.95% | 94.80% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.60% | 98.75% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.90% | 98.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.53% | 97.14% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 81.12% | 87.67% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.95% | 100.00% |
| CHEMBL3308 | P55212 | Caspase-6 | 80.46% | 97.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.04% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 24864461 |
| LOTUS | LTS0258735 |
| wikiData | Q77483359 |