Palmerolide G
| Internal ID | e5a4487f-78bc-4796-9499-69ad0dbf5a85 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | [(2R,4E,6E,10S,11S,12E,14S,18E)-11,14-dihydroxy-4-methyl-2-[(2R,3Z,5E)-4-methyl-6-(3-methylbut-2-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H48N2O7/c1-23(2)20-31(38)35-19-18-25(4)21-26(5)30-22-24(3)12-8-6-10-14-29(42-33(34)40)28(37)17-16-27(36)13-9-7-11-15-32(39)41-30/h6,8,11-12,15-21,26-30,36-37H,7,9-10,13-14,22H2,1-5H3,(H2,34,40)(H,35,38)/b8-6+,15-11+,17-16+,19-18+,24-12+,25-21-/t26-,27+,28+,29+,30-/m1/s1 |
| InChI Key | HEOKDDVDVGNHMR-YRFNEGEBSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C33H48N2O7 |
| Molecular Weight | 584.70 g/mol |
| Exact Mass | 584.34615187 g/mol |
| Topological Polar Surface Area (TPSA) | 148.00 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 5.23 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| CHEMBL1915711 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9096 | 90.96% |
| Caco-2 | - | 0.8094 | 80.94% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.6485 | 64.85% |
| OATP2B1 inhibitior | - | 0.8513 | 85.13% |
| OATP1B1 inhibitior | + | 0.8472 | 84.72% |
| OATP1B3 inhibitior | + | 0.9331 | 93.31% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8072 | 80.72% |
| BSEP inhibitior | + | 0.9521 | 95.21% |
| P-glycoprotein inhibitior | + | 0.8548 | 85.48% |
| P-glycoprotein substrate | + | 0.7404 | 74.04% |
| CYP3A4 substrate | + | 0.7065 | 70.65% |
| CYP2C9 substrate | - | 0.8078 | 80.78% |
| CYP2D6 substrate | - | 0.8791 | 87.91% |
| CYP3A4 inhibition | - | 0.7943 | 79.43% |
| CYP2C9 inhibition | - | 0.7829 | 78.29% |
| CYP2C19 inhibition | - | 0.7392 | 73.92% |
| CYP2D6 inhibition | - | 0.8994 | 89.94% |
| CYP1A2 inhibition | - | 0.8120 | 81.20% |
| CYP2C8 inhibition | + | 0.6135 | 61.35% |
| CYP inhibitory promiscuity | - | 0.9288 | 92.88% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8671 | 86.71% |
| Carcinogenicity (trinary) | Non-required | 0.5886 | 58.86% |
| Eye corrosion | - | 0.9832 | 98.32% |
| Eye irritation | - | 0.9435 | 94.35% |
| Skin irritation | - | 0.7649 | 76.49% |
| Skin corrosion | - | 0.9272 | 92.72% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7673 | 76.73% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.5607 | 56.07% |
| skin sensitisation | - | 0.8446 | 84.46% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7281 | 72.81% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.5538 | 55.38% |
| Acute Oral Toxicity (c) | III | 0.5780 | 57.80% |
| Estrogen receptor binding | + | 0.7655 | 76.55% |
| Androgen receptor binding | + | 0.5318 | 53.18% |
| Thyroid receptor binding | + | 0.5603 | 56.03% |
| Glucocorticoid receptor binding | + | 0.7864 | 78.64% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.7288 | 72.88% |
| Honey bee toxicity | - | 0.6595 | 65.95% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8402 | 84.02% |
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 | 97.65% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.77% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.18% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.13% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.62% | 96.09% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 90.89% | 94.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.79% | 96.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.50% | 94.73% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 87.72% | 83.10% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.80% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.25% | 99.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.99% | 89.34% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 85.99% | 96.12% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.86% | 91.07% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.12% | 95.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.05% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.71% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.12% | 96.47% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.81% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.55% | 90.71% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 83.36% | 97.47% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.07% | 90.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.78% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.44% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 54764674 |
| LOTUS | LTS0234698 |
| wikiData | Q105026953 |