4-hydroxy-3-methyl-8-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione
| Internal ID | fa496163-67a9-412c-b995-4ae6ecbfddf2 |
| Taxonomy | Phenylpropanoids and polyketides > Angucyclines |
| IUPAC Name | 4-hydroxy-3-methyl-8-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H24O9/c1-9-8-14(26)16-12(19(9)27)6-7-13-18(16)22(30)11-4-3-5-15(17(11)21(13)29)34-25-24(32)23(31)20(28)10(2)33-25/h3-7,9-10,19-20,23-25,27-28,31-32H,8H2,1-2H3 |
| InChI Key | ISMPAYVGURKLMF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H24O9 |
| Molecular Weight | 468.50 g/mol |
| Exact Mass | 468.14203234 g/mol |
| Topological Polar Surface Area (TPSA) | 151.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 0.92 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 4-hydroxy-3-methyl-8-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione](https://plantaedb.com/storage/docs/compounds/2023/11/c98fb980-7fab-11ee-9ac5-05626346d0cc.jpg "2D Structure of 4-hydroxy-3-methyl-8-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7390 | 73.90% |
| Caco-2 | - | 0.8282 | 82.82% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5905 | 59.05% |
| OATP2B1 inhibitior | - | 0.8462 | 84.62% |
| OATP1B1 inhibitior | + | 0.9264 | 92.64% |
| OATP1B3 inhibitior | + | 0.9236 | 92.36% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.6232 | 62.32% |
| P-glycoprotein substrate | - | 0.5689 | 56.89% |
| CYP3A4 substrate | + | 0.6276 | 62.76% |
| CYP2C9 substrate | - | 0.6039 | 60.39% |
| CYP2D6 substrate | - | 0.8547 | 85.47% |
| CYP3A4 inhibition | - | 0.8566 | 85.66% |
| CYP2C9 inhibition | - | 0.9334 | 93.34% |
| CYP2C19 inhibition | - | 0.9206 | 92.06% |
| CYP2D6 inhibition | - | 0.9379 | 93.79% |
| CYP1A2 inhibition | - | 0.5633 | 56.33% |
| CYP2C8 inhibition | - | 0.6501 | 65.01% |
| CYP inhibitory promiscuity | - | 0.9402 | 94.02% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6742 | 67.42% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9157 | 91.57% |
| Skin irritation | - | 0.7611 | 76.11% |
| Skin corrosion | - | 0.9249 | 92.49% |
| Ames mutagenesis | + | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5952 | 59.52% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5763 | 57.63% |
| skin sensitisation | - | 0.8703 | 87.03% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.7437 | 74.37% |
| Acute Oral Toxicity (c) | III | 0.5262 | 52.62% |
| Estrogen receptor binding | + | 0.7170 | 71.70% |
| Androgen receptor binding | + | 0.5651 | 56.51% |
| Thyroid receptor binding | - | 0.5790 | 57.90% |
| Glucocorticoid receptor binding | + | 0.7398 | 73.98% |
| Aromatase binding | - | 0.5891 | 58.91% |
| PPAR gamma | + | 0.6104 | 61.04% |
| Honey bee toxicity | - | 0.7946 | 79.46% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5150 | 51.50% |
| Fish aquatic toxicity | + | 0.9712 | 97.12% |
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 | 99.04% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.45% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.88% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.87% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.20% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.06% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.27% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.09% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.82% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.87% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.56% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.51% | 97.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.71% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.23% | 90.71% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.87% | 97.36% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.61% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163062606 |
| LOTUS | LTS0106259 |
| wikiData | Q104169083 |