1,8-Dihydroxy-3-methoxy-6-(2-oxopropyl)anthracene-9,10-dione
| Internal ID | b3aa3381-406a-4822-9997-0e1b794e8915 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | 1,8-dihydroxy-3-methoxy-6-(2-oxopropyl)anthracene-9,10-dione |
| SMILES (Canonical) | CC(=O)CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)OC |
| SMILES (Isomeric) | CC(=O)CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)OC |
| InChI | InChI=1S/C18H14O6/c1-8(19)3-9-4-11-15(13(20)5-9)18(23)16-12(17(11)22)6-10(24-2)7-14(16)21/h4-7,20-21H,3H2,1-2H3 |
| InChI Key | FFOGSAGIEHCVNT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H14O6 |
| Molecular Weight | 326.30 g/mol |
| Exact Mass | 326.07903816 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.01 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9802 | 98.02% |
| Caco-2 | + | 0.5170 | 51.70% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8569 | 85.69% |
| OATP2B1 inhibitior | - | 0.7096 | 70.96% |
| OATP1B1 inhibitior | + | 0.9047 | 90.47% |
| OATP1B3 inhibitior | + | 0.9611 | 96.11% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8210 | 82.10% |
| P-glycoprotein inhibitior | - | 0.7320 | 73.20% |
| P-glycoprotein substrate | - | 0.9095 | 90.95% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7742 | 77.42% |
| CYP3A4 inhibition | - | 0.6877 | 68.77% |
| CYP2C9 inhibition | + | 0.5140 | 51.40% |
| CYP2C19 inhibition | + | 0.5666 | 56.66% |
| CYP2D6 inhibition | + | 0.5710 | 57.10% |
| CYP1A2 inhibition | + | 0.9062 | 90.62% |
| CYP2C8 inhibition | - | 0.7720 | 77.20% |
| CYP inhibitory promiscuity | - | 0.5769 | 57.69% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8119 | 81.19% |
| Carcinogenicity (trinary) | Non-required | 0.5929 | 59.29% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | + | 0.7940 | 79.40% |
| Skin irritation | - | 0.8195 | 81.95% |
| Skin corrosion | - | 0.9606 | 96.06% |
| Ames mutagenesis | + | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5828 | 58.28% |
| Micronuclear | + | 0.6559 | 65.59% |
| Hepatotoxicity | + | 0.6211 | 62.11% |
| skin sensitisation | - | 0.9362 | 93.62% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.6716 | 67.16% |
| Acute Oral Toxicity (c) | II | 0.5026 | 50.26% |
| Estrogen receptor binding | + | 0.8688 | 86.88% |
| Androgen receptor binding | + | 0.5668 | 56.68% |
| Thyroid receptor binding | - | 0.7240 | 72.40% |
| Glucocorticoid receptor binding | + | 0.8316 | 83.16% |
| Aromatase binding | + | 0.5898 | 58.98% |
| PPAR gamma | + | 0.7259 | 72.59% |
| Honey bee toxicity | - | 0.8786 | 87.86% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9726 | 97.26% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.28% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.83% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.47% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.95% | 85.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.37% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.18% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.68% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.27% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.64% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.46% | 96.95% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 84.74% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.10% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.01% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.77% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.75% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.22% | 89.00% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 80.05% | 92.68% |
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 | 14680402 |
| LOTUS | LTS0004916 |
| wikiData | Q104994602 |