13-epi-dorrigocin A
| Internal ID | 25c7a582-a16e-4d49-b4f3-0d04b3309946 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives |
| IUPAC Name | (2E,6E,8S,9S,10R,11E,13S,14S)-18-(2,6-dioxopiperidin-4-yl)-9,13-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxooctadeca-2,6,11-trienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H41NO8/c1-17(14-18(2)27(35)22(36-4)12-7-5-6-8-13-25(32)33)26(34)19(3)21(29)11-9-10-20-15-23(30)28-24(31)16-20/h7-8,12-14,18-20,22,26-27,34-35H,5-6,9-11,15-16H2,1-4H3,(H,32,33)(H,28,30,31)/b12-7+,13-8+,17-14+/t18-,19-,22+,26-,27+/m1/s1 |
| InChI Key | HJCZOTBHYAPUHT-FFMZNCFZSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C27H41NO8 |
| Molecular Weight | 507.60 g/mol |
| Exact Mass | 507.28321727 g/mol |
| Topological Polar Surface Area (TPSA) | 150.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 2.71 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 16 |
| CHEMBL474522 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8460 | 84.60% |
| Caco-2 | - | 0.8138 | 81.38% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7183 | 71.83% |
| OATP2B1 inhibitior | - | 0.8605 | 86.05% |
| OATP1B1 inhibitior | + | 0.8619 | 86.19% |
| OATP1B3 inhibitior | + | 0.9329 | 93.29% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6822 | 68.22% |
| BSEP inhibitior | + | 0.6462 | 64.62% |
| P-glycoprotein inhibitior | + | 0.5807 | 58.07% |
| P-glycoprotein substrate | + | 0.5429 | 54.29% |
| CYP3A4 substrate | + | 0.6401 | 64.01% |
| CYP2C9 substrate | - | 0.7958 | 79.58% |
| CYP2D6 substrate | - | 0.8968 | 89.68% |
| CYP3A4 inhibition | - | 0.8957 | 89.57% |
| CYP2C9 inhibition | - | 0.8541 | 85.41% |
| CYP2C19 inhibition | - | 0.8721 | 87.21% |
| CYP2D6 inhibition | - | 0.8524 | 85.24% |
| CYP1A2 inhibition | - | 0.8286 | 82.86% |
| CYP2C8 inhibition | + | 0.4719 | 47.19% |
| CYP inhibitory promiscuity | - | 0.9428 | 94.28% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9443 | 94.43% |
| Carcinogenicity (trinary) | Non-required | 0.6445 | 64.45% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.9348 | 93.48% |
| Skin irritation | - | 0.7221 | 72.21% |
| Skin corrosion | - | 0.9469 | 94.69% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6847 | 68.47% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.5823 | 58.23% |
| skin sensitisation | - | 0.8946 | 89.46% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.7370 | 73.70% |
| Acute Oral Toxicity (c) | III | 0.5580 | 55.80% |
| Estrogen receptor binding | + | 0.7580 | 75.80% |
| Androgen receptor binding | - | 0.5814 | 58.14% |
| Thyroid receptor binding | - | 0.5075 | 50.75% |
| Glucocorticoid receptor binding | + | 0.7516 | 75.16% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6458 | 64.58% |
| Honey bee toxicity | - | 0.7806 | 78.06% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.6430 | 64.30% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.34% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.87% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.83% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.62% | 98.95% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 95.67% | 98.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.49% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.34% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.30% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.42% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.14% | 95.56% |
| CHEMBL236 | P41143 | Delta opioid receptor | 86.90% | 99.35% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.84% | 93.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.68% | 95.50% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.43% | 90.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.36% | 99.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.30% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.60% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.49% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.68% | 97.25% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 81.57% | 97.63% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.45% | 97.79% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.52% | 96.47% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.38% | 92.88% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44543739 |
| LOTUS | LTS0232991 |
| wikiData | Q77568134 |