(2S,3R)-1,2,3,4-Tetrahydro-2,3,5-trihydroxy-7-methoxy-2-methyl-9,10-anthracenedione
| Internal ID | 1ddce713-9e10-4ab5-8e39-9fa8d291bd35 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | 2,3,8-trihydroxy-6-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione |
| SMILES (Canonical) | CC1(CC2=C(CC1O)C(=O)C3=C(C2=O)C=C(C=C3O)OC)O |
| SMILES (Isomeric) | CC1(CC2=C(CC1O)C(=O)C3=C(C2=O)C=C(C=C3O)OC)O |
| InChI | InChI=1S/C16H16O6/c1-16(21)6-10-8(5-12(16)18)15(20)13-9(14(10)19)3-7(22-2)4-11(13)17/h3-4,12,17-18,21H,5-6H2,1-2H3 |
| InChI Key | AAHQQIFXAQHGBD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H16O6 |
| Molecular Weight | 304.29 g/mol |
| Exact Mass | 304.09468823 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 0.98 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9972 | 99.72% |
| Caco-2 | + | 0.6231 | 62.31% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7480 | 74.80% |
| OATP2B1 inhibitior | - | 0.8575 | 85.75% |
| OATP1B1 inhibitior | + | 0.9091 | 90.91% |
| OATP1B3 inhibitior | + | 0.9552 | 95.52% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7170 | 71.70% |
| P-glycoprotein inhibitior | - | 0.9383 | 93.83% |
| P-glycoprotein substrate | - | 0.8195 | 81.95% |
| CYP3A4 substrate | + | 0.6092 | 60.92% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8181 | 81.81% |
| CYP3A4 inhibition | - | 0.6560 | 65.60% |
| CYP2C9 inhibition | - | 0.6939 | 69.39% |
| CYP2C19 inhibition | - | 0.6486 | 64.86% |
| CYP2D6 inhibition | - | 0.8031 | 80.31% |
| CYP1A2 inhibition | + | 0.6339 | 63.39% |
| CYP2C8 inhibition | - | 0.7702 | 77.02% |
| CYP inhibitory promiscuity | - | 0.9052 | 90.52% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8954 | 89.54% |
| Carcinogenicity (trinary) | Non-required | 0.5655 | 56.55% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | + | 0.5364 | 53.64% |
| Skin irritation | - | 0.6610 | 66.10% |
| Skin corrosion | - | 0.9218 | 92.18% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6764 | 67.64% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.5135 | 51.35% |
| skin sensitisation | - | 0.7213 | 72.13% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.5662 | 56.62% |
| Acute Oral Toxicity (c) | III | 0.4232 | 42.32% |
| Estrogen receptor binding | + | 0.7902 | 79.02% |
| Androgen receptor binding | + | 0.5907 | 59.07% |
| Thyroid receptor binding | - | 0.5561 | 55.61% |
| Glucocorticoid receptor binding | + | 0.8277 | 82.77% |
| Aromatase binding | - | 0.5608 | 56.08% |
| PPAR gamma | + | 0.7724 | 77.24% |
| Honey bee toxicity | - | 0.8224 | 82.24% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9962 | 99.62% |
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 | 98.07% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.85% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.47% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.06% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.83% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.07% | 99.15% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 91.33% | 92.68% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.43% | 90.00% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 89.35% | 95.53% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.06% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.66% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.89% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.88% | 92.94% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.24% | 94.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.75% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.82% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.60% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.37% | 95.93% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.25% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.19% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.94% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.84% | 96.77% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.03% | 97.14% |
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 | 12305787 |
| LOTUS | LTS0093793 |
| wikiData | Q104907931 |