6-Hydroxymexicanolide
| Internal ID | 302b7603-2a95-48f2-8f53-8d37f56ef634 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | methyl (2R)-2-[(1R,2S,5R,6R,13S,16S)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,14,17-trioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]-2-hydroxyacetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H32O8/c1-25(2)20(19(29)24(32)33-5)27(4)16-6-8-26(3)17(14(16)10-15(21(25)30)22(27)31)11-18(28)35-23(26)13-7-9-34-12-13/h7,9,12,15-16,19-20,23,29H,6,8,10-11H2,1-5H3/t15-,16-,19+,20-,23-,26+,27+/m0/s1 |
| InChI Key | XEHMUYDSKXRHFC-POLOUJCESA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C27H32O8 |
| Molecular Weight | 484.50 g/mol |
| Exact Mass | 484.20971797 g/mol |
| Topological Polar Surface Area (TPSA) | 120.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 3.33 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| CHEMBL2272737 |
| 4-(3-Furyl)-1,4,4a,5,6,6a,7,8alpha,9,10,11alpha,12-dodecahydro-4a,7,9,9- tetramethyl-2,10,13-trioxo-7,11-methano-2H-cycloocta[f][2]benzopyran-8- hydroxyl acetic acid methyl ester |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9890 | 98.90% |
| Caco-2 | - | 0.6953 | 69.53% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8116 | 81.16% |
| OATP2B1 inhibitior | - | 0.8594 | 85.94% |
| OATP1B1 inhibitior | - | 0.3832 | 38.32% |
| OATP1B3 inhibitior | - | 0.2463 | 24.63% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.7468 | 74.68% |
| P-glycoprotein inhibitior | + | 0.6777 | 67.77% |
| P-glycoprotein substrate | - | 0.5301 | 53.01% |
| CYP3A4 substrate | + | 0.6841 | 68.41% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8388 | 83.88% |
| CYP3A4 inhibition | + | 0.7960 | 79.60% |
| CYP2C9 inhibition | - | 0.8252 | 82.52% |
| CYP2C19 inhibition | - | 0.8781 | 87.81% |
| CYP2D6 inhibition | - | 0.9248 | 92.48% |
| CYP1A2 inhibition | - | 0.7973 | 79.73% |
| CYP2C8 inhibition | + | 0.6474 | 64.74% |
| CYP inhibitory promiscuity | - | 0.8642 | 86.42% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Danger | 0.4268 | 42.68% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.9270 | 92.70% |
| Skin irritation | - | 0.6371 | 63.71% |
| Skin corrosion | - | 0.9221 | 92.21% |
| Ames mutagenesis | - | 0.7570 | 75.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3831 | 38.31% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8504 | 85.04% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7691 | 76.91% |
| Acute Oral Toxicity (c) | I | 0.6341 | 63.41% |
| Estrogen receptor binding | + | 0.7923 | 79.23% |
| Androgen receptor binding | + | 0.7221 | 72.21% |
| Thyroid receptor binding | + | 0.5584 | 55.84% |
| Glucocorticoid receptor binding | + | 0.8782 | 87.82% |
| Aromatase binding | + | 0.6857 | 68.57% |
| PPAR gamma | + | 0.7287 | 72.87% |
| Honey bee toxicity | - | 0.7744 | 77.44% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9936 | 99.36% |
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 | 98.75% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.36% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.66% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.49% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.40% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.82% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.21% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.64% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.30% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.39% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.97% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.74% | 91.19% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.13% | 93.03% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.66% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.47% | 95.56% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.98% | 95.71% |
| CHEMBL5028 | O14672 | ADAM10 | 81.87% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.78% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.38% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 60200692 |
| LOTUS | LTS0152581 |
| wikiData | Q105326350 |