Reveromycin A 4'-methyl ester
| Internal ID | d8e3e44f-14c4-4fae-8f98-0ba2ddbaf7e7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | (2E,4S,5S,6E,8E)-10-[(2S,3R,6S,8R,9S)-3-butyl-2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dienyl]-3-(4-methoxy-4-oxobutanoyl)oxy-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H54O11/c1-7-8-20-36(48-35(44)18-17-34(43)45-6)22-23-37(47-31(36)15-11-26(3)24-33(41)42)21-19-28(5)30(46-37)14-10-25(2)9-13-29(38)27(4)12-16-32(39)40/h9-13,15-16,24,27-31,38H,7-8,14,17-23H2,1-6H3,(H,39,40)(H,41,42)/b13-9+,15-11+,16-12+,25-10+,26-24+/t27-,28-,29-,30+,31-,36+,37-/m0/s1 |
| InChI Key | UNIWRCAIRPHEII-SFKKXSHQSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C37H54O11 |
| Molecular Weight | 674.80 g/mol |
| Exact Mass | 674.36661253 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 6.22 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 17 |
| Reveromycin A 4'-methyl ester |
| BDBM50479276 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9413 | 94.13% |
| Caco-2 | - | 0.8335 | 83.35% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7777 | 77.77% |
| OATP2B1 inhibitior | + | 0.5679 | 56.79% |
| OATP1B1 inhibitior | + | 0.8182 | 81.82% |
| OATP1B3 inhibitior | + | 0.8860 | 88.60% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9846 | 98.46% |
| P-glycoprotein inhibitior | + | 0.8243 | 82.43% |
| P-glycoprotein substrate | + | 0.7261 | 72.61% |
| CYP3A4 substrate | + | 0.7137 | 71.37% |
| CYP2C9 substrate | - | 0.8150 | 81.50% |
| CYP2D6 substrate | - | 0.9028 | 90.28% |
| CYP3A4 inhibition | - | 0.7995 | 79.95% |
| CYP2C9 inhibition | - | 0.9447 | 94.47% |
| CYP2C19 inhibition | - | 0.8996 | 89.96% |
| CYP2D6 inhibition | - | 0.9317 | 93.17% |
| CYP1A2 inhibition | - | 0.9276 | 92.76% |
| CYP2C8 inhibition | + | 0.7166 | 71.66% |
| CYP inhibitory promiscuity | - | 0.9257 | 92.57% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6364 | 63.64% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.9267 | 92.67% |
| Skin irritation | - | 0.5961 | 59.61% |
| Skin corrosion | - | 0.9522 | 95.22% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4076 | 40.76% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.6034 | 60.34% |
| skin sensitisation | - | 0.8365 | 83.65% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6277 | 62.77% |
| Acute Oral Toxicity (c) | III | 0.5444 | 54.44% |
| Estrogen receptor binding | + | 0.8579 | 85.79% |
| Androgen receptor binding | + | 0.6792 | 67.92% |
| Thyroid receptor binding | + | 0.5673 | 56.73% |
| Glucocorticoid receptor binding | + | 0.8382 | 83.82% |
| Aromatase binding | + | 0.6619 | 66.19% |
| PPAR gamma | + | 0.7042 | 70.42% |
| Honey bee toxicity | - | 0.7177 | 71.77% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9739 | 97.39% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.26% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.86% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.40% | 96.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 94.91% | 98.03% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 92.70% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.64% | 99.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.24% | 96.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 91.09% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.01% | 93.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.97% | 97.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.96% | 98.95% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 88.81% | 95.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.96% | 91.19% |
| CHEMBL233 | P35372 | Mu opioid receptor | 87.76% | 97.93% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.31% | 96.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.27% | 97.25% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.75% | 92.62% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 86.62% | 91.67% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.60% | 92.50% |
| CHEMBL3776 | Q14790 | Caspase-8 | 85.70% | 97.06% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.17% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.37% | 86.33% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 84.07% | 95.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.02% | 85.14% |
| CHEMBL268 | P43235 | Cathepsin K | 83.66% | 96.85% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.17% | 96.61% |
| CHEMBL5028 | O14672 | ADAM10 | 82.69% | 97.50% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.88% | 93.03% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.74% | 100.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.24% | 82.50% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.15% | 97.50% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.04% | 98.75% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.67% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44561405 |
| LOTUS | LTS0229124 |
| wikiData | Q77511167 |