Reveromycin A 4' methyl ester
| Internal ID | e3313026-4f26-4701-8b85-41494cf1e05e |
| 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-[(E)-4-methoxy-4-oxobut-2-enoyl]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/C37H52O11/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/h9-13,15-18,24,27-31,38H,7-8,14,19-23H2,1-6H3,(H,39,40)(H,41,42)/b13-9+,15-11+,16-12+,18-17+,25-10+,26-24+/t27-,28-,29-,30+,31-,36+,37-/m0/s1 |
| InChI Key | MXBUPKVCYGAZLR-HHFXENKDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C37H52O11 |
| Molecular Weight | 672.80 g/mol |
| Exact Mass | 672.35096247 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 6.00 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 16 |
| (2E,4S,5S,6E,8E)-10-[(2S,3R,6S,8R,9S)-3-butyl-2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dienyl]-3-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid |
| (2E,4S,5S,6E,8E)-10-((2R,3S,6S,8S,9R)-9-Butyl-8-((1E,3E)-4-carboxy-3-methylbuta-1,3-dien-1-yl)-9-(((2E)-4-methoxy-4-oxobut-2-enoyl)oxy)-3-methyl-1,7-dioxaspiro(5.5)undecan-2-yl)-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoate |
| (2E,4S,5S,6E,8E)-10-((2S,3R,6S,8R,9S)-3-butyl-2-((1E,3E)-4-carboxy-3-methylbuta-1,3-dienyl)-3-((E)-4-methoxy-4-oxobut-2-enoyl)oxy-9-methyl-1,7-dioxaspiro(5.5)undecan-8-yl)-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid |
| (2E,4S,5S,6E,8E)-10-[(2R,3S,6S,8S,9R)-9-Butyl-8-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dien-1-yl]-9-{[(2E)-4-methoxy-4-oxobut-2-enoyl]oxy}-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoate |
| RefChem:179020 |
| CHEBI:214304 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9468 | 94.68% |
| Caco-2 | - | 0.8386 | 83.86% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.7881 | 78.81% |
| OATP2B1 inhibitior | + | 0.5682 | 56.82% |
| OATP1B1 inhibitior | + | 0.8391 | 83.91% |
| OATP1B3 inhibitior | + | 0.8958 | 89.58% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9841 | 98.41% |
| P-glycoprotein inhibitior | + | 0.8325 | 83.25% |
| P-glycoprotein substrate | + | 0.7074 | 70.74% |
| CYP3A4 substrate | + | 0.7191 | 71.91% |
| CYP2C9 substrate | - | 0.8038 | 80.38% |
| CYP2D6 substrate | - | 0.9011 | 90.11% |
| CYP3A4 inhibition | - | 0.8088 | 80.88% |
| CYP2C9 inhibition | - | 0.9447 | 94.47% |
| CYP2C19 inhibition | - | 0.9057 | 90.57% |
| CYP2D6 inhibition | - | 0.9286 | 92.86% |
| CYP1A2 inhibition | - | 0.9317 | 93.17% |
| CYP2C8 inhibition | + | 0.7057 | 70.57% |
| CYP inhibitory promiscuity | - | 0.9164 | 91.64% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6347 | 63.47% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.9255 | 92.55% |
| Skin irritation | - | 0.6432 | 64.32% |
| Skin corrosion | - | 0.9531 | 95.31% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7193 | 71.93% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5659 | 56.59% |
| skin sensitisation | - | 0.8327 | 83.27% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.5540 | 55.40% |
| Acute Oral Toxicity (c) | III | 0.5570 | 55.70% |
| Estrogen receptor binding | + | 0.8526 | 85.26% |
| Androgen receptor binding | + | 0.7038 | 70.38% |
| Thyroid receptor binding | + | 0.6078 | 60.78% |
| Glucocorticoid receptor binding | + | 0.8377 | 83.77% |
| Aromatase binding | + | 0.6334 | 63.34% |
| PPAR gamma | + | 0.7382 | 73.82% |
| Honey bee toxicity | - | 0.7370 | 73.70% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9710 | 97.10% |
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 | 98.17% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.53% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.48% | 90.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 93.77% | 96.47% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 90.95% | 95.71% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.66% | 96.61% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 90.20% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.17% | 98.95% |
| CHEMBL233 | P35372 | Mu opioid receptor | 89.10% | 97.93% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 88.53% | 98.03% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.23% | 97.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.87% | 99.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.90% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.07% | 93.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.54% | 96.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.98% | 92.62% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.98% | 97.25% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 84.55% | 91.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.48% | 86.33% |
| CHEMBL2474 | P53582 | Methionine aminopeptidase 1 | 84.24% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.20% | 91.19% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.88% | 98.75% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.72% | 92.50% |
| CHEMBL5028 | O14672 | ADAM10 | 82.71% | 97.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.59% | 100.00% |
| CHEMBL3776 | Q14790 | Caspase-8 | 82.36% | 97.06% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.58% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.29% | 99.23% |
| CHEMBL268 | P43235 | Cathepsin K | 80.33% | 96.85% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139588474 |
| LOTUS | LTS0272517 |
| wikiData | Q105173969 |