Erythrolaccin
| Internal ID | 30756c83-8649-4cf9-972d-b8ef35c3e900 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | 1,2,5,7-tetrahydroxy-4-methylanthracene-9,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H10O6/c1-5-2-9(18)14(20)12-10(5)15(21)11-7(13(12)19)3-6(16)4-8(11)17/h2-4,16-18,20H,1H3 |
| InChI Key | BLDJVHTUDLDCHT-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H10O6 |
| Molecular Weight | 286.24 g/mol |
| Exact Mass | 286.04773803 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 1.59 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 0 |
| 1,2,5,7-Tetrahydroxy-4-methyl-9,10-anthracenedione |
| 793-94-2 |
| UNII-380U074H41 |
| 380U074H41 |
| Anthraquinone, 1,2,5,7-tetrahydroxy-4-methyl- |
| 9,10-Anthracenedione, 1,2,5,7-tetrahydroxy-4-methyl- |
| RefChem:200812 |
| SCHEMBL6841060 |
| BLDJVHTUDLDCHT-UHFFFAOYSA-N |
| 1-methyl-3,4,6,8-tetrahydroxyanthraquinone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9566 | 95.66% |
| Caco-2 | - | 0.7285 | 72.85% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7001 | 70.01% |
| OATP2B1 inhibitior | - | 0.6821 | 68.21% |
| OATP1B1 inhibitior | + | 0.9199 | 91.99% |
| OATP1B3 inhibitior | + | 0.9563 | 95.63% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8453 | 84.53% |
| P-glycoprotein inhibitior | - | 0.9494 | 94.94% |
| P-glycoprotein substrate | - | 0.9532 | 95.32% |
| CYP3A4 substrate | - | 0.5624 | 56.24% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8352 | 83.52% |
| CYP3A4 inhibition | - | 0.7915 | 79.15% |
| CYP2C9 inhibition | + | 0.5205 | 52.05% |
| CYP2C19 inhibition | - | 0.9391 | 93.91% |
| CYP2D6 inhibition | - | 0.8513 | 85.13% |
| CYP1A2 inhibition | + | 0.8546 | 85.46% |
| CYP2C8 inhibition | - | 0.7584 | 75.84% |
| CYP inhibitory promiscuity | - | 0.7651 | 76.51% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8775 | 87.75% |
| Carcinogenicity (trinary) | Non-required | 0.5492 | 54.92% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | + | 0.9365 | 93.65% |
| Skin irritation | + | 0.6662 | 66.62% |
| Skin corrosion | - | 0.6358 | 63.58% |
| Ames mutagenesis | + | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7840 | 78.40% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.7805 | 78.05% |
| skin sensitisation | - | 0.5647 | 56.47% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.6349 | 63.49% |
| Acute Oral Toxicity (c) | III | 0.6791 | 67.91% |
| Estrogen receptor binding | + | 0.6964 | 69.64% |
| Androgen receptor binding | + | 0.5632 | 56.32% |
| Thyroid receptor binding | - | 0.7347 | 73.47% |
| Glucocorticoid receptor binding | + | 0.8719 | 87.19% |
| Aromatase binding | - | 0.5721 | 57.21% |
| PPAR gamma | - | 0.4893 | 48.93% |
| Honey bee toxicity | - | 0.9553 | 95.53% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9828 | 98.28% |
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 | 96.79% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.97% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.02% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.40% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.54% | 99.15% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 92.23% | 96.12% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.98% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.42% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.44% | 90.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.33% | 93.40% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.58% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.54% | 94.00% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 81.28% | 83.14% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.04% | 96.21% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.44% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.12% | 86.33% |
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 | 9817337 |
| LOTUS | LTS0048410 |
| wikiData | Q104937909 |