1,8-Dihydroxy-3-(2-hydroxypropyl)-6-methoxyanthracene-9,10-dione
| Internal ID | 41d4dac9-a860-4b83-b79f-f64a51bc1424 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | 1,8-dihydroxy-3-(2-hydroxypropyl)-6-methoxyanthracene-9,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H16O6/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/h4-8,19-21H,3H2,1-2H3 |
| InChI Key | YAPGYRNJMRQZTJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H16O6 |
| Molecular Weight | 328.30 g/mol |
| Exact Mass | 328.09468823 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 1.81 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9856 | 98.56% |
| Caco-2 | + | 0.5948 | 59.48% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8054 | 80.54% |
| OATP2B1 inhibitior | - | 0.7125 | 71.25% |
| OATP1B1 inhibitior | + | 0.9110 | 91.10% |
| OATP1B3 inhibitior | + | 0.9582 | 95.82% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7399 | 73.99% |
| P-glycoprotein inhibitior | - | 0.7964 | 79.64% |
| P-glycoprotein substrate | - | 0.8997 | 89.97% |
| CYP3A4 substrate | - | 0.5253 | 52.53% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7430 | 74.30% |
| CYP3A4 inhibition | - | 0.6900 | 69.00% |
| CYP2C9 inhibition | - | 0.6729 | 67.29% |
| CYP2C19 inhibition | - | 0.5329 | 53.29% |
| CYP2D6 inhibition | + | 0.5185 | 51.85% |
| CYP1A2 inhibition | + | 0.8793 | 87.93% |
| CYP2C8 inhibition | - | 0.8438 | 84.38% |
| CYP inhibitory promiscuity | - | 0.6927 | 69.27% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8256 | 82.56% |
| Carcinogenicity (trinary) | Non-required | 0.6105 | 61.05% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | + | 0.7580 | 75.80% |
| Skin irritation | - | 0.8117 | 81.17% |
| Skin corrosion | - | 0.9569 | 95.69% |
| Ames mutagenesis | + | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7315 | 73.15% |
| Micronuclear | + | 0.6459 | 64.59% |
| Hepatotoxicity | - | 0.5021 | 50.21% |
| skin sensitisation | - | 0.9316 | 93.16% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.6475 | 64.75% |
| Acute Oral Toxicity (c) | III | 0.4564 | 45.64% |
| Estrogen receptor binding | + | 0.7087 | 70.87% |
| Androgen receptor binding | + | 0.6308 | 63.08% |
| Thyroid receptor binding | - | 0.6216 | 62.16% |
| Glucocorticoid receptor binding | + | 0.7618 | 76.18% |
| Aromatase binding | + | 0.6303 | 63.03% |
| PPAR gamma | + | 0.7368 | 73.68% |
| Honey bee toxicity | - | 0.8664 | 86.64% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9604 | 96.04% |
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 | 98.80% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.08% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.69% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 96.54% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 94.01% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.70% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.00% | 91.11% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 89.27% | 92.68% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.35% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.72% | 99.17% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 87.01% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.63% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.23% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.20% | 94.73% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.60% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.40% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 12313085 |
| LOTUS | LTS0255918 |
| wikiData | Q105345480 |