7-Heptyl-3,10-bis(hydroxymethyl)-14-non-2-enyl-1,8-dioxa-4,11-diazacyclotetradecane-2,5,9,12-tetrone
| Internal ID | 1fe412e4-626a-4ca4-b5f1-5481baf87f44 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 7-heptyl-3,10-bis(hydroxymethyl)-14-non-2-enyl-1,8-dioxa-4,11-diazacyclotetradecane-2,5,9,12-tetrone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H48N2O8/c1-3-5-7-9-10-12-14-16-22-18-26(34)30-23(19-31)27(35)37-21(15-13-11-8-6-4-2)17-25(33)29-24(20-32)28(36)38-22/h12,14,21-24,31-32H,3-11,13,15-20H2,1-2H3,(H,29,33)(H,30,34) |
| InChI Key | YMOFMWFDYPVUFF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H48N2O8 |
| Molecular Weight | 540.70 g/mol |
| Exact Mass | 540.34106649 g/mol |
| Topological Polar Surface Area (TPSA) | 151.00 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 2.84 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8238 | 82.38% |
| Caco-2 | - | 0.8449 | 84.49% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7320 | 73.20% |
| OATP2B1 inhibitior | - | 0.7191 | 71.91% |
| OATP1B1 inhibitior | + | 0.7929 | 79.29% |
| OATP1B3 inhibitior | + | 0.9119 | 91.19% |
| MATE1 inhibitior | - | 0.9812 | 98.12% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8115 | 81.15% |
| P-glycoprotein inhibitior | + | 0.6678 | 66.78% |
| P-glycoprotein substrate | - | 0.5237 | 52.37% |
| CYP3A4 substrate | + | 0.5363 | 53.63% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8651 | 86.51% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | - | 0.9451 | 94.51% |
| CYP2C19 inhibition | - | 0.9220 | 92.20% |
| CYP2D6 inhibition | - | 0.9079 | 90.79% |
| CYP1A2 inhibition | - | 0.9003 | 90.03% |
| CYP2C8 inhibition | - | 0.8047 | 80.47% |
| CYP inhibitory promiscuity | - | 0.9811 | 98.11% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5739 | 57.39% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.8835 | 88.35% |
| Skin irritation | - | 0.7746 | 77.46% |
| Skin corrosion | - | 0.9402 | 94.02% |
| Ames mutagenesis | - | 0.8878 | 88.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6946 | 69.46% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.6372 | 63.72% |
| skin sensitisation | - | 0.8820 | 88.20% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.6742 | 67.42% |
| Acute Oral Toxicity (c) | III | 0.6589 | 65.89% |
| Estrogen receptor binding | + | 0.6555 | 65.55% |
| Androgen receptor binding | + | 0.6065 | 60.65% |
| Thyroid receptor binding | - | 0.6672 | 66.72% |
| Glucocorticoid receptor binding | - | 0.6430 | 64.30% |
| Aromatase binding | - | 0.5140 | 51.40% |
| PPAR gamma | - | 0.4854 | 48.54% |
| Honey bee toxicity | - | 0.9417 | 94.17% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.7436 | 74.36% |
| Fish aquatic toxicity | + | 0.6482 | 64.82% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.34% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.55% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.12% | 99.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 93.78% | 90.08% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 93.09% | 98.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.61% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.38% | 97.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.37% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.14% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.98% | 97.25% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.65% | 92.08% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.60% | 97.29% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 88.11% | 91.81% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.88% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.55% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.24% | 96.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.63% | 95.50% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 83.52% | 82.38% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 83.47% | 97.64% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 83.29% | 97.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.18% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.50% | 89.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.36% | 92.88% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.09% | 99.23% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.96% | 88.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.79% | 89.34% |
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 | 74336826 |
| LOTUS | LTS0265475 |
| wikiData | Q104201847 |