(+)-efomycine M
| Internal ID | 087fdd65-0ff0-4406-9c33-d12fa1f39dea |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (3E,5E,7S,8S,11E,13E,15S,16S)-8,16-bis[(E,2S,3R,4S,8S,9R)-8-ethyl-3,9-dihydroxy-4-methyl-5-oxodec-6-en-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C42H64O10/c1-11-33(31(9)43)21-23-35(45)27(5)39(49)29(7)41-25(3)17-13-15-20-38(48)52-42(26(4)18-14-16-19-37(47)51-41)30(8)40(50)28(6)36(46)24-22-34(12-2)32(10)44/h13-34,39-44,49-50H,11-12H2,1-10H3/b17-13+,18-14+,19-16+,20-15+,23-21+,24-22+/t25-,26-,27+,28+,29-,30-,31+,32+,33-,34-,39-,40-,41-,42-/m0/s1 |
| InChI Key | JVUXDWXWTYQXKG-ZAOPXIOWSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C42H64O10 |
| Molecular Weight | 728.90 g/mol |
| Exact Mass | 728.44994823 g/mol |
| Topological Polar Surface Area (TPSA) | 168.00 Ų |
| XlogP | 6.80 |
| Atomic LogP (AlogP) | 5.65 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 16 |
| CHEMBL4849788 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9523 | 95.23% |
| Caco-2 | - | 0.8508 | 85.08% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.7002 | 70.02% |
| OATP2B1 inhibitior | - | 0.7094 | 70.94% |
| OATP1B1 inhibitior | + | 0.7942 | 79.42% |
| OATP1B3 inhibitior | + | 0.9240 | 92.40% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9505 | 95.05% |
| P-glycoprotein inhibitior | + | 0.7581 | 75.81% |
| P-glycoprotein substrate | - | 0.6789 | 67.89% |
| CYP3A4 substrate | + | 0.5416 | 54.16% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9024 | 90.24% |
| CYP3A4 inhibition | - | 0.8476 | 84.76% |
| CYP2C9 inhibition | - | 0.8669 | 86.69% |
| CYP2C19 inhibition | - | 0.8736 | 87.36% |
| CYP2D6 inhibition | - | 0.9443 | 94.43% |
| CYP1A2 inhibition | - | 0.9588 | 95.88% |
| CYP2C8 inhibition | - | 0.7158 | 71.58% |
| CYP inhibitory promiscuity | - | 0.9692 | 96.92% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8015 | 80.15% |
| Carcinogenicity (trinary) | Non-required | 0.5847 | 58.47% |
| Eye corrosion | - | 0.9227 | 92.27% |
| Eye irritation | - | 0.9068 | 90.68% |
| Skin irritation | - | 0.5838 | 58.38% |
| Skin corrosion | - | 0.8165 | 81.65% |
| Ames mutagenesis | - | 0.7137 | 71.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7331 | 73.31% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.7823 | 78.23% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7664 | 76.64% |
| Acute Oral Toxicity (c) | III | 0.5653 | 56.53% |
| Estrogen receptor binding | + | 0.7823 | 78.23% |
| Androgen receptor binding | + | 0.5795 | 57.95% |
| Thyroid receptor binding | + | 0.6157 | 61.57% |
| Glucocorticoid receptor binding | + | 0.7078 | 70.78% |
| Aromatase binding | - | 0.4858 | 48.58% |
| PPAR gamma | + | 0.7211 | 72.11% |
| Honey bee toxicity | - | 0.7643 | 76.43% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9048 | 90.48% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.58% | 97.25% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 94.34% | 89.34% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.25% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.96% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.24% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.99% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.72% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.05% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.98% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.87% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.65% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.96% | 89.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.17% | 94.80% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.72% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11061588 |
| LOTUS | LTS0012369 |
| wikiData | Q105135977 |