Reveromycin L
| Internal ID | c5b0e8a7-9947-4d87-9f46-6c8a0055d4cd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | 4-[[(2S,3R,6S,8R,9S)-8-[(2E,4E,6S,7S,8E)-9-carboxy-6-hydroxy-3,7-dimethylnona-2,4,8-trienyl]-2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dienyl]-9-methyl-3-pentyl-1,7-dioxaspiro[5.5]undecan-3-yl]oxycarbonyl]furan-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H52O12/c1-6-7-8-18-38(51-37(47)29-23-32(36(45)46)48-24-29)20-21-39(50-33(38)15-11-26(3)22-35(43)44)19-17-28(5)31(49-39)14-10-25(2)9-13-30(40)27(4)12-16-34(41)42/h9-13,15-16,22-24,27-28,30-31,33,40H,6-8,14,17-21H2,1-5H3,(H,41,42)(H,43,44)(H,45,46)/b13-9+,15-11+,16-12+,25-10+,26-22+/t27-,28-,30-,31+,33-,38+,39-/m0/s1 |
| InChI Key | LNZFLZHLOUDDQJ-DGWVWAQCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C39H52O12 |
| Molecular Weight | 712.80 g/mol |
| Exact Mass | 712.34587709 g/mol |
| Topological Polar Surface Area (TPSA) | 190.00 Ų |
| XlogP | 7.60 |
| Atomic LogP (AlogP) | 7.26 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9700 | 97.00% |
| Caco-2 | - | 0.8580 | 85.80% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7601 | 76.01% |
| OATP2B1 inhibitior | + | 0.5650 | 56.50% |
| OATP1B1 inhibitior | + | 0.8167 | 81.67% |
| OATP1B3 inhibitior | - | 0.3207 | 32.07% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9846 | 98.46% |
| P-glycoprotein inhibitior | + | 0.8025 | 80.25% |
| P-glycoprotein substrate | + | 0.7435 | 74.35% |
| CYP3A4 substrate | + | 0.7180 | 71.80% |
| CYP2C9 substrate | - | 0.5971 | 59.71% |
| CYP2D6 substrate | - | 0.8900 | 89.00% |
| CYP3A4 inhibition | + | 0.6032 | 60.32% |
| CYP2C9 inhibition | - | 0.8659 | 86.59% |
| CYP2C19 inhibition | - | 0.8086 | 80.86% |
| CYP2D6 inhibition | - | 0.9191 | 91.91% |
| CYP1A2 inhibition | - | 0.7979 | 79.79% |
| CYP2C8 inhibition | + | 0.8047 | 80.47% |
| CYP inhibitory promiscuity | - | 0.7831 | 78.31% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4754 | 47.54% |
| Eye corrosion | - | 0.9930 | 99.30% |
| Eye irritation | - | 0.9179 | 91.79% |
| Skin irritation | - | 0.5196 | 51.96% |
| Skin corrosion | - | 0.9304 | 93.04% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7420 | 74.20% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.6068 | 60.68% |
| skin sensitisation | - | 0.8621 | 86.21% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.8388 | 83.88% |
| Acute Oral Toxicity (c) | I | 0.4592 | 45.92% |
| Estrogen receptor binding | + | 0.8636 | 86.36% |
| Androgen receptor binding | + | 0.7448 | 74.48% |
| Thyroid receptor binding | + | 0.5686 | 56.86% |
| Glucocorticoid receptor binding | + | 0.8014 | 80.14% |
| Aromatase binding | + | 0.6232 | 62.32% |
| PPAR gamma | + | 0.7565 | 75.65% |
| Honey bee toxicity | - | 0.7081 | 70.81% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5740 | 57.40% |
| Fish aquatic toxicity | + | 0.9957 | 99.57% |
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 | 97.13% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.51% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.28% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.12% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.45% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.77% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.94% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.78% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.64% | 94.73% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 86.56% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.05% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.00% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.31% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.81% | 97.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.40% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.68% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.10% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.67% | 92.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.78% | 96.00% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 81.44% | 91.67% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.81% | 96.61% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.18% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 53310731 |
| LOTUS | LTS0046872 |
| wikiData | Q77310237 |