Lobarientalone A
| Internal ID | b9f35a12-5bbc-4bbe-a188-ca8f1296d49c |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers |
| IUPAC Name | (17S)-13-hydroxy-4-(hydroxymethyl)-5,17-dimethoxy-7,12-dimethyl-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-9,15-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H18O9/c1-7-5-10(25-3)9(6-21)16-11(7)18(23)28-15-8(2)14(22)12-13(17(15)27-16)20(26-4)29-19(12)24/h5,20-22H,6H2,1-4H3/t20-/m0/s1 |
| InChI Key | KVGZEQUGCRWFIX-FQEVSTJZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H18O9 |
| Molecular Weight | 402.40 g/mol |
| Exact Mass | 402.09508215 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.65 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9432 | 94.32% |
| Caco-2 | + | 0.6507 | 65.07% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6993 | 69.93% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7317 | 73.17% |
| OATP1B3 inhibitior | - | 0.3576 | 35.76% |
| MATE1 inhibitior | - | 0.6200 | 62.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.6075 | 60.75% |
| P-glycoprotein inhibitior | - | 0.5220 | 52.20% |
| P-glycoprotein substrate | - | 0.7178 | 71.78% |
| CYP3A4 substrate | + | 0.5836 | 58.36% |
| CYP2C9 substrate | - | 0.5831 | 58.31% |
| CYP2D6 substrate | - | 0.8508 | 85.08% |
| CYP3A4 inhibition | - | 0.6663 | 66.63% |
| CYP2C9 inhibition | + | 0.6838 | 68.38% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.9178 | 91.78% |
| CYP1A2 inhibition | - | 0.7141 | 71.41% |
| CYP2C8 inhibition | + | 0.6619 | 66.19% |
| CYP inhibitory promiscuity | + | 0.5478 | 54.78% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9443 | 94.43% |
| Carcinogenicity (trinary) | Non-required | 0.5151 | 51.51% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.4823 | 48.23% |
| Skin irritation | - | 0.8266 | 82.66% |
| Skin corrosion | - | 0.9624 | 96.24% |
| Ames mutagenesis | + | 0.6882 | 68.82% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6419 | 64.19% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.6051 | 60.51% |
| skin sensitisation | - | 0.7884 | 78.84% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.8011 | 80.11% |
| Acute Oral Toxicity (c) | II | 0.4304 | 43.04% |
| Estrogen receptor binding | + | 0.8498 | 84.98% |
| Androgen receptor binding | + | 0.5870 | 58.70% |
| Thyroid receptor binding | + | 0.5141 | 51.41% |
| Glucocorticoid receptor binding | + | 0.7973 | 79.73% |
| Aromatase binding | + | 0.6692 | 66.92% |
| PPAR gamma | + | 0.7785 | 77.85% |
| Honey bee toxicity | - | 0.8436 | 84.36% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9534 | 95.34% |
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 | 98.44% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.64% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.70% | 94.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 92.07% | 93.99% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.50% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.46% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.80% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.29% | 99.17% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.24% | 86.92% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.87% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.71% | 99.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.57% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.13% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139589658 |
| LOTUS | LTS0166545 |
| wikiData | Q105146519 |