Reveromycin I
| Internal ID | 4fa88b60-010d-4a89-9741-f1b03fcbc782 |
| 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-[(E)-3-carboxyprop-2-enoyl]oxy-9-methyl-3-pentyl-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/c1-6-7-8-20-36(48-35(45)18-17-33(41)42)22-23-37(47-31(36)15-11-26(3)24-34(43)44)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,6-8,14,19-23H2,1-5H3,(H,39,40)(H,41,42)(H,43,44)/b13-9+,15-11+,16-12+,18-17+,25-10+,26-24+/t27-,28-,29-,30+,31-,36+,37-/m0/s1 |
| InChI Key | RQOOSBSXFRTYCN-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) | 177.00 Ų |
| XlogP | 6.70 |
| Atomic LogP (AlogP) | 6.30 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9452 | 94.52% |
| Caco-2 | - | 0.8530 | 85.30% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.8429 | 84.29% |
| Subcellular localzation | Mitochondria | 0.7928 | 79.28% |
| OATP2B1 inhibitior | - | 0.5720 | 57.20% |
| OATP1B1 inhibitior | + | 0.8397 | 83.97% |
| OATP1B3 inhibitior | + | 0.8476 | 84.76% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9720 | 97.20% |
| P-glycoprotein inhibitior | + | 0.8042 | 80.42% |
| P-glycoprotein substrate | + | 0.6709 | 67.09% |
| CYP3A4 substrate | + | 0.7124 | 71.24% |
| CYP2C9 substrate | - | 0.8038 | 80.38% |
| CYP2D6 substrate | - | 0.9011 | 90.11% |
| CYP3A4 inhibition | - | 0.7405 | 74.05% |
| CYP2C9 inhibition | - | 0.9430 | 94.30% |
| CYP2C19 inhibition | - | 0.9026 | 90.26% |
| CYP2D6 inhibition | - | 0.9320 | 93.20% |
| CYP1A2 inhibition | - | 0.9206 | 92.06% |
| CYP2C8 inhibition | + | 0.7039 | 70.39% |
| CYP inhibitory promiscuity | - | 0.9128 | 91.28% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6373 | 63.73% |
| Eye corrosion | - | 0.9925 | 99.25% |
| Eye irritation | - | 0.9271 | 92.71% |
| Skin irritation | - | 0.5324 | 53.24% |
| Skin corrosion | - | 0.9472 | 94.72% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6902 | 69.02% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.5784 | 57.84% |
| skin sensitisation | - | 0.8149 | 81.49% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6300 | 63.00% |
| Acute Oral Toxicity (c) | III | 0.5503 | 55.03% |
| Estrogen receptor binding | + | 0.8522 | 85.22% |
| Androgen receptor binding | + | 0.7021 | 70.21% |
| Thyroid receptor binding | + | 0.5742 | 57.42% |
| Glucocorticoid receptor binding | + | 0.8220 | 82.20% |
| Aromatase binding | + | 0.5997 | 59.97% |
| PPAR gamma | + | 0.7282 | 72.82% |
| Honey bee toxicity | - | 0.7504 | 75.04% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5540 | 55.40% |
| Fish aquatic toxicity | + | 0.9869 | 98.69% |
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 | 97.11% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.02% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.11% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.26% | 97.25% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 92.99% | 98.03% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.83% | 98.95% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 92.58% | 96.47% |
| CHEMBL233 | P35372 | Mu opioid receptor | 91.99% | 97.93% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.98% | 96.61% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 89.86% | 91.67% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 89.57% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.82% | 99.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 88.76% | 89.63% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.09% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.21% | 86.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.20% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.07% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.13% | 92.86% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.71% | 92.50% |
| CHEMBL236 | P41143 | Delta opioid receptor | 85.08% | 99.35% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.99% | 97.14% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.76% | 95.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.67% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.01% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.41% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.16% | 99.23% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 80.67% | 95.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.57% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.52% | 92.62% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.21% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 53310585 |
| LOTUS | LTS0188870 |
| wikiData | Q77493471 |