3,6a,7,12-tetrahydroxy-8-methoxy-3-methyl-4,7,12,12a-tetrahydro-2H-benzo[a]anthracen-1-one
| Internal ID | 0f9e3c0c-9b63-49ff-84a2-f1b3fb17cfff |
| Taxonomy | Benzenoids > Tetralins |
| IUPAC Name | 3,6a,7,12-tetrahydroxy-8-methoxy-3-methyl-4,7,12,12a-tetrahydro-2H-benzo[a]anthracen-1-one |
| SMILES (Canonical) | CC1(CC2=C(C3C(C4=C(C(C3(C=C2)O)O)C(=CC=C4)OC)O)C(=O)C1)O |
| SMILES (Isomeric) | CC1(CC2=C(C3C(C4=C(C(C3(C=C2)O)O)C(=CC=C4)OC)O)C(=O)C1)O |
| InChI | InChI=1S/C20H22O6/c1-19(24)8-10-6-7-20(25)16(14(10)12(21)9-19)17(22)11-4-3-5-13(26-2)15(11)18(20)23/h3-7,16-18,22-25H,8-9H2,1-2H3 |
| InChI Key | FIAHDCXBPGRVEK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H22O6 |
| Molecular Weight | 358.40 g/mol |
| Exact Mass | 358.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | -1.00 |
| Atomic LogP (AlogP) | 1.10 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| AKOS040738566 |
![2D Structure of 3,6a,7,12-tetrahydroxy-8-methoxy-3-methyl-4,7,12,12a-tetrahydro-2H-benzo[a]anthracen-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/36a712-tetrahydroxy-8-methoxy-3-methyl-471212a-tetrahydro-2h-benzoaanthracen-1-one.jpg "2D Structure of 3,6a,7,12-tetrahydroxy-8-methoxy-3-methyl-4,7,12,12a-tetrahydro-2H-benzo[a]anthracen-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9930 | 99.30% |
| Caco-2 | - | 0.5516 | 55.16% |
| Blood Brain Barrier | - | 0.5629 | 56.29% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7041 | 70.41% |
| OATP2B1 inhibitior | - | 0.7178 | 71.78% |
| OATP1B1 inhibitior | + | 0.9431 | 94.31% |
| OATP1B3 inhibitior | + | 0.9688 | 96.88% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9338 | 93.38% |
| BSEP inhibitior | + | 0.7125 | 71.25% |
| P-glycoprotein inhibitior | - | 0.7664 | 76.64% |
| P-glycoprotein substrate | - | 0.5859 | 58.59% |
| CYP3A4 substrate | + | 0.6937 | 69.37% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8481 | 84.81% |
| CYP3A4 inhibition | - | 0.6370 | 63.70% |
| CYP2C9 inhibition | - | 0.6709 | 67.09% |
| CYP2C19 inhibition | - | 0.5583 | 55.83% |
| CYP2D6 inhibition | - | 0.7850 | 78.50% |
| CYP1A2 inhibition | + | 0.6312 | 63.12% |
| CYP2C8 inhibition | - | 0.5580 | 55.80% |
| CYP inhibitory promiscuity | - | 0.7270 | 72.70% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9243 | 92.43% |
| Carcinogenicity (trinary) | Non-required | 0.5616 | 56.16% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.9617 | 96.17% |
| Skin irritation | - | 0.6625 | 66.25% |
| Skin corrosion | - | 0.9208 | 92.08% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7235 | 72.35% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.6501 | 65.01% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.7945 | 79.45% |
| Acute Oral Toxicity (c) | III | 0.4508 | 45.08% |
| Estrogen receptor binding | + | 0.6928 | 69.28% |
| Androgen receptor binding | + | 0.6419 | 64.19% |
| Thyroid receptor binding | + | 0.6499 | 64.99% |
| Glucocorticoid receptor binding | + | 0.8197 | 81.97% |
| Aromatase binding | + | 0.6861 | 68.61% |
| PPAR gamma | + | 0.6562 | 65.62% |
| Honey bee toxicity | - | 0.7903 | 79.03% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9820 | 98.20% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 98.09% | 89.76% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.70% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.26% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.74% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.04% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.02% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.59% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.35% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.49% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.94% | 98.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.31% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.96% | 85.14% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.75% | 93.99% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.94% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.73% | 99.23% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.71% | 97.05% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.97% | 92.62% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.77% | 96.00% |
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compound!
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| PubChem | 128964455 |
| LOTUS | LTS0143687 |
| wikiData | Q103819021 |