Emeridone B
| Internal ID | 047d3b3a-08ca-4f1b-9c4e-7121e021d05f |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | ethyl (1R,2R,5S,10S,11R,13S,16S)-6,6,10,13,16-pentamethyl-7,15-dioxo-12,20-dioxahexacyclo[9.7.2.12,16.01,13.02,11.05,10]henicosa-8,17-diene-18-carboxylate |
| SMILES (Canonical) | CCOC(=O)C1=CC2(CC34C15COC3(C6(C=CC(=O)C(C6CC4)(C)C)C)OC5(CC2=O)C)C |
| SMILES (Isomeric) | CCOC(=O)C1=C[C@@]2(C[C@]34[C@]15CO[C@]3([C@]6(C=CC(=O)C([C@@H]6CC4)(C)C)C)O[C@]5(CC2=O)C)C |
| InChI | InChI=1S/C27H34O6/c1-7-31-20(30)16-12-22(4)14-25-11-8-17-21(2,3)18(28)9-10-23(17,5)27(25)32-15-26(16,25)24(6,33-27)13-19(22)29/h9-10,12,17H,7-8,11,13-15H2,1-6H3/t17-,22+,23-,24-,25+,26+,27+/m0/s1 |
| InChI Key | WZXLBHHJLSHJCF-WFECAKBMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H34O6 |
| Molecular Weight | 454.60 g/mol |
| Exact Mass | 454.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.93 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9866 | 98.66% |
| Caco-2 | + | 0.5664 | 56.64% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7851 | 78.51% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8378 | 83.78% |
| OATP1B3 inhibitior | + | 0.9355 | 93.55% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.8367 | 83.67% |
| P-glycoprotein inhibitior | + | 0.7546 | 75.46% |
| P-glycoprotein substrate | - | 0.5769 | 57.69% |
| CYP3A4 substrate | + | 0.7029 | 70.29% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8933 | 89.33% |
| CYP3A4 inhibition | - | 0.8012 | 80.12% |
| CYP2C9 inhibition | - | 0.7732 | 77.32% |
| CYP2C19 inhibition | - | 0.7310 | 73.10% |
| CYP2D6 inhibition | - | 0.9131 | 91.31% |
| CYP1A2 inhibition | - | 0.8123 | 81.23% |
| CYP2C8 inhibition | + | 0.6091 | 60.91% |
| CYP inhibitory promiscuity | - | 0.7540 | 75.40% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5702 | 57.02% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.8714 | 87.14% |
| Skin irritation | - | 0.6535 | 65.35% |
| Skin corrosion | - | 0.9289 | 92.89% |
| Ames mutagenesis | - | 0.6178 | 61.78% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7476 | 74.76% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5440 | 54.40% |
| skin sensitisation | - | 0.8320 | 83.20% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.6759 | 67.59% |
| Acute Oral Toxicity (c) | III | 0.5106 | 51.06% |
| Estrogen receptor binding | + | 0.8451 | 84.51% |
| Androgen receptor binding | + | 0.7514 | 75.14% |
| Thyroid receptor binding | + | 0.7731 | 77.31% |
| Glucocorticoid receptor binding | + | 0.7818 | 78.18% |
| Aromatase binding | + | 0.8606 | 86.06% |
| PPAR gamma | + | 0.6462 | 64.62% |
| Honey bee toxicity | - | 0.8320 | 83.20% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5750 | 57.50% |
| Fish aquatic toxicity | + | 0.9954 | 99.54% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.62% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.40% | 90.17% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 93.79% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.65% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.59% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.26% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.21% | 97.25% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.97% | 94.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 86.25% | 85.30% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.05% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.98% | 92.94% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.94% | 93.03% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.00% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.03% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.82% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.72% | 97.79% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.63% | 92.62% |
| CHEMBL5028 | O14672 | ADAM10 | 81.19% | 97.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.06% | 96.77% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.85% | 82.69% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 80.68% | 80.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.30% | 89.00% |
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 | 146682057 |
| LOTUS | LTS0033007 |
| wikiData | Q105323614 |