2-(1-Hexenyl)-1,3,6,8-tetrahydroxy-anthraquinone
| Internal ID | 251e3b3e-c0d4-4baf-b365-422beb0b0f4d |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | 2-hex-1-enyl-1,3,6,8-tetrahydroxyanthracene-9,10-dione |
| SMILES (Canonical) | CCCCC=CC1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3O)O)O |
| SMILES (Isomeric) | CCCCC=CC1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3O)O)O |
| InChI | InChI=1S/C20H18O6/c1-2-3-4-5-6-11-14(22)9-13-17(19(11)25)20(26)16-12(18(13)24)7-10(21)8-15(16)23/h5-9,21-23,25H,2-4H2,1H3 |
| InChI Key | RTXQNGWQTJTHCK-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H18O6 |
| Molecular Weight | 354.40 g/mol |
| Exact Mass | 354.11033829 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 3.49 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| 2-(1-hexenyl)-1,3,6,8-tetrahydroxy-anthraquinone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9896 | 98.96% |
| Caco-2 | - | 0.6587 | 65.87% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6918 | 69.18% |
| OATP2B1 inhibitior | + | 0.5762 | 57.62% |
| OATP1B1 inhibitior | + | 0.8071 | 80.71% |
| OATP1B3 inhibitior | + | 0.9535 | 95.35% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8838 | 88.38% |
| BSEP inhibitior | - | 0.8314 | 83.14% |
| P-glycoprotein inhibitior | - | 0.7960 | 79.60% |
| P-glycoprotein substrate | - | 0.7980 | 79.80% |
| CYP3A4 substrate | + | 0.5245 | 52.45% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8061 | 80.61% |
| CYP3A4 inhibition | - | 0.5104 | 51.04% |
| CYP2C9 inhibition | + | 0.7583 | 75.83% |
| CYP2C19 inhibition | + | 0.5203 | 52.03% |
| CYP2D6 inhibition | - | 0.7210 | 72.10% |
| CYP1A2 inhibition | + | 0.8679 | 86.79% |
| CYP2C8 inhibition | - | 0.5614 | 56.14% |
| CYP inhibitory promiscuity | + | 0.7435 | 74.35% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8732 | 87.32% |
| Carcinogenicity (trinary) | Non-required | 0.6449 | 64.49% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | + | 0.8658 | 86.58% |
| Skin irritation | - | 0.5646 | 56.46% |
| Skin corrosion | - | 0.7648 | 76.48% |
| Ames mutagenesis | + | 0.7146 | 71.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6386 | 63.86% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.5092 | 50.92% |
| skin sensitisation | - | 0.6441 | 64.41% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.5621 | 56.21% |
| Acute Oral Toxicity (c) | III | 0.6998 | 69.98% |
| Estrogen receptor binding | + | 0.9169 | 91.69% |
| Androgen receptor binding | + | 0.7695 | 76.95% |
| Thyroid receptor binding | + | 0.5485 | 54.85% |
| Glucocorticoid receptor binding | + | 0.9130 | 91.30% |
| Aromatase binding | + | 0.6887 | 68.87% |
| PPAR gamma | + | 0.9046 | 90.46% |
| Honey bee toxicity | - | 0.9616 | 96.16% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 99.18% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.91% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.56% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.19% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.90% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.64% | 94.73% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.43% | 96.38% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.69% | 91.49% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 87.21% | 96.12% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.83% | 91.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.79% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.65% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.31% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.04% | 96.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 83.40% | 92.08% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 82.33% | 83.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.18% | 90.71% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.59% | 95.93% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 81.30% | 80.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.01% | 97.21% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.83% | 99.23% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 80.60% | 88.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 85402586 |
| LOTUS | LTS0164220 |
| wikiData | Q104196935 |