4,6,6a,7,8-pentahydroxy-3-methyl-3,4,5,6,7,12a-hexahydro-2H-benzo[a]anthracene-1,12-dione
| Internal ID | bfc0e48b-0d15-4c14-a0e6-9d2b516910eb |
| Taxonomy | Benzenoids > Tetralins |
| IUPAC Name | 4,6,6a,7,8-pentahydroxy-3-methyl-3,4,5,6,7,12a-hexahydro-2H-benzo[a]anthracene-1,12-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H20O7/c1-7-5-11(21)13-9(16(7)23)6-12(22)19(26)15(13)17(24)8-3-2-4-10(20)14(8)18(19)25/h2-4,7,12,15-16,18,20,22-23,25-26H,5-6H2,1H3 |
| InChI Key | IRQGVRMONXBOEN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H20O7 |
| Molecular Weight | 360.40 g/mol |
| Exact Mass | 360.12090297 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | -1.60 |
| Atomic LogP (AlogP) | 0.00 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 4,6,6a,7,8-pentahydroxy-3-methyl-3,4,5,6,7,12a-hexahydro-2H-benzo[a]anthracene-1,12-dione](https://plantaedb.com/storage/docs/compounds/2023/11/466a78-pentahydroxy-3-methyl-3456712a-hexahydro-2h-benzoaanthracene-112-dione.jpg "2D Structure of 4,6,6a,7,8-pentahydroxy-3-methyl-3,4,5,6,7,12a-hexahydro-2H-benzo[a]anthracene-1,12-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9847 | 98.47% |
| Caco-2 | - | 0.7761 | 77.61% |
| Blood Brain Barrier | - | 0.6129 | 61.29% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7088 | 70.88% |
| OATP2B1 inhibitior | - | 0.5743 | 57.43% |
| OATP1B1 inhibitior | + | 0.9191 | 91.91% |
| OATP1B3 inhibitior | + | 0.9424 | 94.24% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8588 | 85.88% |
| BSEP inhibitior | - | 0.9006 | 90.06% |
| P-glycoprotein inhibitior | - | 0.9166 | 91.66% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6154 | 61.54% |
| CYP2C9 substrate | - | 0.7786 | 77.86% |
| CYP2D6 substrate | - | 0.8485 | 84.85% |
| CYP3A4 inhibition | - | 0.8685 | 86.85% |
| CYP2C9 inhibition | - | 0.7015 | 70.15% |
| CYP2C19 inhibition | - | 0.7367 | 73.67% |
| CYP2D6 inhibition | - | 0.8605 | 86.05% |
| CYP1A2 inhibition | - | 0.5389 | 53.89% |
| CYP2C8 inhibition | - | 0.7854 | 78.54% |
| CYP inhibitory promiscuity | - | 0.8677 | 86.77% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5273 | 52.73% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.9158 | 91.58% |
| Skin irritation | - | 0.5962 | 59.62% |
| Skin corrosion | - | 0.8862 | 88.62% |
| Ames mutagenesis | + | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6427 | 64.27% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.5053 | 50.53% |
| skin sensitisation | - | 0.6521 | 65.21% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.6543 | 65.43% |
| Acute Oral Toxicity (c) | III | 0.3886 | 38.86% |
| Estrogen receptor binding | + | 0.6260 | 62.60% |
| Androgen receptor binding | + | 0.6777 | 67.77% |
| Thyroid receptor binding | - | 0.6318 | 63.18% |
| Glucocorticoid receptor binding | + | 0.6747 | 67.47% |
| Aromatase binding | - | 0.5655 | 56.55% |
| PPAR gamma | + | 0.6028 | 60.28% |
| Honey bee toxicity | - | 0.9119 | 91.19% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9926 | 99.26% |
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 | 98.29% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.41% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.79% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.05% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 92.24% | 93.03% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.02% | 94.75% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.65% | 82.69% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.45% | 99.23% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 89.69% | 92.88% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.35% | 91.49% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.20% | 91.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.49% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.51% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.41% | 98.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.09% | 100.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.85% | 99.15% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.70% | 95.89% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 82.45% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.85% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.13% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162893037 |
| LOTUS | LTS0020512 |
| wikiData | Q104169050 |