1,3,8-Trihydroxy-6-methyl-10-(2,4,5-trihydroxy-7-methyl-10-oxoanthracen-9-ylidene)anthracen-9-one
| Internal ID | 40172862-2e29-439b-9787-fe331d9722b5 |
| Taxonomy | Benzenoids > Anthracenes |
| IUPAC Name | 1,3,8-trihydroxy-6-methyl-10-(2,4,5-trihydroxy-7-methyl-10-oxoanthracen-9-ylidene)anthracen-9-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H20O8/c1-11-3-15-23(17-7-13(31)9-21(35)27(17)29(37)25(15)19(33)5-11)24-16-4-12(2)6-20(34)26(16)30(38)28-18(24)8-14(32)10-22(28)36/h3-10,31-36H,1-2H3 |
| InChI Key | FNQXONDLUBKCKL-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H20O8 |
| Molecular Weight | 508.50 g/mol |
| Exact Mass | 508.11581759 g/mol |
| Topological Polar Surface Area (TPSA) | 156.00 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 4.63 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9939 | 99.39% |
| Caco-2 | + | 0.5998 | 59.98% |
| Blood Brain Barrier | - | 0.6879 | 68.79% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8327 | 83.27% |
| OATP2B1 inhibitior | - | 0.5578 | 55.78% |
| OATP1B1 inhibitior | + | 0.9370 | 93.70% |
| OATP1B3 inhibitior | + | 0.9049 | 90.49% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9838 | 98.38% |
| BSEP inhibitior | + | 0.6734 | 67.34% |
| P-glycoprotein inhibitior | - | 0.6647 | 66.47% |
| P-glycoprotein substrate | - | 0.9791 | 97.91% |
| CYP3A4 substrate | - | 0.5865 | 58.65% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8340 | 83.40% |
| CYP3A4 inhibition | + | 0.7136 | 71.36% |
| CYP2C9 inhibition | + | 0.9341 | 93.41% |
| CYP2C19 inhibition | + | 0.7242 | 72.42% |
| CYP2D6 inhibition | - | 0.6711 | 67.11% |
| CYP1A2 inhibition | + | 0.9081 | 90.81% |
| CYP2C8 inhibition | - | 0.8821 | 88.21% |
| CYP inhibitory promiscuity | + | 0.8682 | 86.82% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8375 | 83.75% |
| Carcinogenicity (trinary) | Non-required | 0.5602 | 56.02% |
| Eye corrosion | - | 0.9951 | 99.51% |
| Eye irritation | + | 0.7997 | 79.97% |
| Skin irritation | - | 0.6424 | 64.24% |
| Skin corrosion | - | 0.9254 | 92.54% |
| Ames mutagenesis | + | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7841 | 78.41% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.8875 | 88.75% |
| skin sensitisation | - | 0.6606 | 66.06% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.7571 | 75.71% |
| Acute Oral Toxicity (c) | III | 0.5705 | 57.05% |
| Estrogen receptor binding | + | 0.8771 | 87.71% |
| Androgen receptor binding | + | 0.6385 | 63.85% |
| Thyroid receptor binding | - | 0.5709 | 57.09% |
| Glucocorticoid receptor binding | + | 0.7107 | 71.07% |
| Aromatase binding | - | 0.6456 | 64.56% |
| PPAR gamma | + | 0.7464 | 74.64% |
| Honey bee toxicity | - | 0.9322 | 93.22% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9958 | 99.58% |
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 | 95.70% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.96% | 95.56% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 92.10% | 96.12% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.73% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.02% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.98% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.06% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.53% | 94.73% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.35% | 93.40% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.84% | 91.49% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.84% | 99.15% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.04% | 93.03% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.72% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 25202581 |
| LOTUS | LTS0199586 |
| wikiData | Q76149133 |