1,4,6-Trihydroxy-8-pentacarboxyl-9,10-anthraquinone
| Internal ID | 16f0f1bb-55d9-4049-a0c8-06cf8a68bfce |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | 5-(3,5,8-trihydroxy-9,10-dioxoanthracen-1-yl)pentanoic acid |
| SMILES (Canonical) | C1=CC(=C2C(=C1O)C(=O)C3=CC(=CC(=C3C2=O)CCCCC(=O)O)O)O |
| SMILES (Isomeric) | C1=CC(=C2C(=C1O)C(=O)C3=CC(=CC(=C3C2=O)CCCCC(=O)O)O)O |
| InChI | InChI=1S/C19H16O7/c20-10-7-9(3-1-2-4-14(23)24)15-11(8-10)18(25)16-12(21)5-6-13(22)17(16)19(15)26/h5-8,20-22H,1-4H2,(H,23,24) |
| InChI Key | FYYSZRTYPRQDJK-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H16O7 |
| Molecular Weight | 356.30 g/mol |
| Exact Mass | 356.08960285 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 2.38 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| 5-(3,5,8-trihydroxy-9,10-dioxoanthracen-1-yl)pentanoic acid |
| RefChem:72990 |
| 5-(3,5,8-Trihydroxy-9,10-dioxo-9,10-dihydroanthracen-1-yl)pentanoate |
| CHEBI:220645 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9583 | 95.83% |
| Caco-2 | - | 0.8514 | 85.14% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8896 | 88.96% |
| OATP2B1 inhibitior | + | 0.5719 | 57.19% |
| OATP1B1 inhibitior | + | 0.9329 | 93.29% |
| OATP1B3 inhibitior | + | 0.9369 | 93.69% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.4663 | 46.63% |
| P-glycoprotein inhibitior | - | 0.9079 | 90.79% |
| P-glycoprotein substrate | - | 0.8871 | 88.71% |
| CYP3A4 substrate | - | 0.5454 | 54.54% |
| CYP2C9 substrate | - | 0.8246 | 82.46% |
| CYP2D6 substrate | - | 0.8666 | 86.66% |
| CYP3A4 inhibition | - | 0.8148 | 81.48% |
| CYP2C9 inhibition | - | 0.8227 | 82.27% |
| CYP2C19 inhibition | - | 0.7767 | 77.67% |
| CYP2D6 inhibition | - | 0.8970 | 89.70% |
| CYP1A2 inhibition | - | 0.5620 | 56.20% |
| CYP2C8 inhibition | - | 0.6128 | 61.28% |
| CYP inhibitory promiscuity | - | 0.9363 | 93.63% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8522 | 85.22% |
| Carcinogenicity (trinary) | Non-required | 0.5906 | 59.06% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | + | 0.6448 | 64.48% |
| Skin irritation | - | 0.6909 | 69.09% |
| Skin corrosion | - | 0.9400 | 94.00% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6310 | 63.10% |
| Micronuclear | - | 0.6082 | 60.82% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8655 | 86.55% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.5178 | 51.78% |
| Acute Oral Toxicity (c) | III | 0.6408 | 64.08% |
| Estrogen receptor binding | + | 0.8228 | 82.28% |
| Androgen receptor binding | + | 0.7691 | 76.91% |
| Thyroid receptor binding | - | 0.5997 | 59.97% |
| Glucocorticoid receptor binding | + | 0.8710 | 87.10% |
| Aromatase binding | + | 0.6104 | 61.04% |
| PPAR gamma | + | 0.8428 | 84.28% |
| Honey bee toxicity | - | 0.9413 | 94.13% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9754 | 97.54% |
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 | 98.94% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.43% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.00% | 99.15% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.58% | 91.49% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.02% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.45% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.37% | 96.09% |
| CHEMBL3194 | P02766 | Transthyretin | 88.23% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.62% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.39% | 90.71% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 84.61% | 97.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.49% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.34% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.12% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.08% | 94.73% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.69% | 95.17% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.91% | 96.25% |
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 | 139591672 |
| LOTUS | LTS0188294 |
| wikiData | Q104166917 |