Reveromycin E 4'-methyl ester
| Internal ID | 8ae831d0-4959-4c9e-9f2c-2589d0ae06ed |
| 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)-2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dienyl]-3-hexyl-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) | CCCCCCC1(CCC2(CCC(C(O2)CC=C(C)C=CC(C(C)C=CC(=O)O)O)C)OC1C=CC(=CC(=O)O)C)OC(=O)CCC(=O)OC |
| SMILES (Isomeric) | CCCCCC[C@]1(CC[C@]2(CC[C@@H]([C@H](O2)C/C=C(\C)/C=C/[C@@H]([C@@H](C)/C=C/C(=O)O)O)C)O[C@H]1/C=C/C(=C/C(=O)O)/C)OC(=O)CCC(=O)OC |
| InChI | InChI=1S/C39H58O11/c1-7-8-9-10-22-38(50-37(46)20-19-36(45)47-6)24-25-39(49-33(38)17-13-28(3)26-35(43)44)23-21-30(5)32(48-39)16-12-27(2)11-15-31(40)29(4)14-18-34(41)42/h11-15,17-18,26,29-33,40H,7-10,16,19-25H2,1-6H3,(H,41,42)(H,43,44)/b15-11+,17-13+,18-14+,27-12+,28-26+/t29-,30-,31-,32+,33-,38+,39-/m0/s1 |
| InChI Key | STGCMKHFORGKNG-MDOZOVPWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C39H58O11 |
| Molecular Weight | 702.90 g/mol |
| Exact Mass | 702.39791266 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | 7.30 |
| Atomic LogP (AlogP) | 7.00 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 19 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9413 | 94.13% |
| Caco-2 | - | 0.8369 | 83.69% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7777 | 77.77% |
| OATP2B1 inhibitior | - | 0.7146 | 71.46% |
| OATP1B1 inhibitior | + | 0.8217 | 82.17% |
| OATP1B3 inhibitior | + | 0.8860 | 88.60% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9876 | 98.76% |
| P-glycoprotein inhibitior | + | 0.8188 | 81.88% |
| P-glycoprotein substrate | + | 0.7399 | 73.99% |
| CYP3A4 substrate | + | 0.7181 | 71.81% |
| 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 | + | 0.7359 | 73.59% |
| CYP inhibitory promiscuity | - | 0.9257 | 92.57% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6364 | 63.64% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.9241 | 92.41% |
| Skin irritation | - | 0.5961 | 59.61% |
| Skin corrosion | - | 0.9522 | 95.22% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6418 | 64.18% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5960 | 59.60% |
| skin sensitisation | - | 0.8365 | 83.65% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6162 | 61.62% |
| Acute Oral Toxicity (c) | III | 0.5444 | 54.44% |
| Estrogen receptor binding | + | 0.8550 | 85.50% |
| Androgen receptor binding | + | 0.6942 | 69.42% |
| Thyroid receptor binding | + | 0.5354 | 53.54% |
| Glucocorticoid receptor binding | + | 0.8106 | 81.06% |
| Aromatase binding | + | 0.6189 | 61.89% |
| PPAR gamma | + | 0.7210 | 72.10% |
| Honey bee toxicity | - | 0.7196 | 71.96% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5624 | 56.24% |
| 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 | 98.59% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.81% | 96.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 97.79% | 98.03% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.25% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.96% | 99.17% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 93.36% | 96.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 92.66% | 97.93% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 92.08% | 96.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 91.94% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.97% | 98.95% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 90.24% | 95.71% |
| 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% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.66% | 89.63% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 89.15% | 92.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.96% | 91.19% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.31% | 96.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.16% | 100.00% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 87.00% | 92.12% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 86.61% | 91.67% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.38% | 99.23% |
| CHEMBL3776 | Q14790 | Caspase-8 | 86.30% | 97.06% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.87% | 92.62% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.79% | 92.86% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.63% | 86.33% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 84.62% | 95.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.26% | 93.03% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.72% | 97.25% |
| CHEMBL5028 | O14672 | ADAM10 | 82.69% | 97.50% |
| CHEMBL2474 | P53582 | Methionine aminopeptidase 1 | 82.03% | 97.09% |
| CHEMBL268 | P43235 | Cathepsin K | 81.97% | 96.85% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.64% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.58% | 94.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.73% | 94.45% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.69% | 98.75% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 80.62% | 100.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.40% | 82.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.37% | 95.50% |
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 | 53310583 |
| LOTUS | LTS0199118 |
| wikiData | Q105260241 |