6,12-dihydroxy-8-[(E)-4-hydroxy-3-methylbut-2-enoxy]-10-methyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
| Internal ID | b96db2e9-3bfd-40f1-8452-c3e557f4122d |
| Taxonomy | Benzenoids > Naphthalenes > Naphthalenecarboxylic acids and derivatives > 1,8-naphthalic anhydrides |
| IUPAC Name | 6,12-dihydroxy-8-[(E)-4-hydroxy-3-methylbut-2-enoxy]-10-methyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H16O7/c1-8(7-19)3-4-24-12-6-11(21)15-16-13(12)9(2)5-10(20)14(16)17(22)25-18(15)23/h3,5-6,19-21H,4,7H2,1-2H3/b8-3+ |
| InChI Key | NHJQBXCLDCRFQD-FPYGCLRLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H16O7 |
| Molecular Weight | 344.30 g/mol |
| Exact Mass | 344.08960285 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 2.19 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 6,12-dihydroxy-8-[(E)-4-hydroxy-3-methylbut-2-enoxy]-10-methyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/bfcc4ef0-8557-11ee-9b97-d3bafc6351cb.jpg "2D Structure of 6,12-dihydroxy-8-[(E)-4-hydroxy-3-methylbut-2-enoxy]-10-methyl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9424 | 94.24% |
| Caco-2 | + | 0.6336 | 63.36% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7647 | 76.47% |
| OATP2B1 inhibitior | - | 0.5754 | 57.54% |
| OATP1B1 inhibitior | + | 0.9026 | 90.26% |
| OATP1B3 inhibitior | + | 0.9422 | 94.22% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7519 | 75.19% |
| P-glycoprotein inhibitior | - | 0.8365 | 83.65% |
| P-glycoprotein substrate | - | 0.9047 | 90.47% |
| CYP3A4 substrate | + | 0.5240 | 52.40% |
| CYP2C9 substrate | - | 0.6035 | 60.35% |
| CYP2D6 substrate | - | 0.8444 | 84.44% |
| CYP3A4 inhibition | - | 0.5912 | 59.12% |
| CYP2C9 inhibition | + | 0.5222 | 52.22% |
| CYP2C19 inhibition | + | 0.7154 | 71.54% |
| CYP2D6 inhibition | - | 0.6788 | 67.88% |
| CYP1A2 inhibition | + | 0.7184 | 71.84% |
| CYP2C8 inhibition | - | 0.5924 | 59.24% |
| CYP inhibitory promiscuity | + | 0.7301 | 73.01% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9413 | 94.13% |
| Carcinogenicity (trinary) | Non-required | 0.6976 | 69.76% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | + | 0.7459 | 74.59% |
| Skin irritation | - | 0.8020 | 80.20% |
| Skin corrosion | - | 0.9587 | 95.87% |
| Ames mutagenesis | - | 0.5118 | 51.18% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6417 | 64.17% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.8268 | 82.68% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.5392 | 53.92% |
| Acute Oral Toxicity (c) | III | 0.5127 | 51.27% |
| Estrogen receptor binding | + | 0.8467 | 84.67% |
| Androgen receptor binding | + | 0.6351 | 63.51% |
| Thyroid receptor binding | - | 0.6689 | 66.89% |
| Glucocorticoid receptor binding | + | 0.8508 | 85.08% |
| Aromatase binding | + | 0.8037 | 80.37% |
| PPAR gamma | + | 0.7629 | 76.29% |
| Honey bee toxicity | - | 0.9134 | 91.34% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9973 | 99.73% |
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 | 98.26% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.17% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.75% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.94% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.50% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.09% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.80% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.30% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.17% | 90.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.19% | 96.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.97% | 99.15% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.63% | 91.49% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.64% | 91.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.30% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.15% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 51032476 |
| LOTUS | LTS0066660 |
| wikiData | Q105179413 |