8-O-Methyltorosachrysone
| Internal ID | 2179742d-7ca4-4267-a4fc-428ce664d247 |
| Taxonomy | Benzenoids > Anthracenes |
| IUPAC Name | (3S)-3,9-dihydroxy-6,8-dimethoxy-3-methyl-2,4-dihydroanthracen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H18O5/c1-17(20)7-10-4-9-5-11(21-2)6-13(22-3)15(9)16(19)14(10)12(18)8-17/h4-6,19-20H,7-8H2,1-3H3/t17-/m0/s1 |
| InChI Key | SNXBVENZIZULGD-KRWDZBQOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H18O5 |
| Molecular Weight | 302.32 g/mol |
| Exact Mass | 302.11542367 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.44 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| 8-O-methyl-(3S)-torosachrysone |
| DTXSID401037177 |
| Q43307090 |
| 94356-14-6 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9936 | 99.36% |
| Caco-2 | + | 0.8395 | 83.95% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7778 | 77.78% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8966 | 89.66% |
| OATP1B3 inhibitior | + | 0.9531 | 95.31% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.5484 | 54.84% |
| P-glycoprotein inhibitior | - | 0.8199 | 81.99% |
| P-glycoprotein substrate | - | 0.8037 | 80.37% |
| CYP3A4 substrate | + | 0.5708 | 57.08% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7969 | 79.69% |
| CYP3A4 inhibition | - | 0.7432 | 74.32% |
| CYP2C9 inhibition | - | 0.8874 | 88.74% |
| CYP2C19 inhibition | - | 0.6796 | 67.96% |
| CYP2D6 inhibition | - | 0.8131 | 81.31% |
| CYP1A2 inhibition | + | 0.7636 | 76.36% |
| CYP2C8 inhibition | - | 0.7248 | 72.48% |
| CYP inhibitory promiscuity | - | 0.8417 | 84.17% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8324 | 83.24% |
| Carcinogenicity (trinary) | Non-required | 0.5379 | 53.79% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | + | 0.5459 | 54.59% |
| Skin irritation | - | 0.7465 | 74.65% |
| Skin corrosion | - | 0.9613 | 96.13% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5659 | 56.59% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.5824 | 58.24% |
| skin sensitisation | - | 0.9096 | 90.96% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.6279 | 62.79% |
| Acute Oral Toxicity (c) | III | 0.5970 | 59.70% |
| Estrogen receptor binding | + | 0.7786 | 77.86% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.5625 | 56.25% |
| Glucocorticoid receptor binding | + | 0.7007 | 70.07% |
| Aromatase binding | + | 0.8112 | 81.12% |
| PPAR gamma | + | 0.8462 | 84.62% |
| Honey bee toxicity | - | 0.8849 | 88.49% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5649 | 56.49% |
| Fish aquatic toxicity | + | 0.9657 | 96.57% |
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 | 99.42% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.13% | 85.14% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 92.42% | 93.99% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.32% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.93% | 90.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.89% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.75% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.58% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.44% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.10% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.46% | 99.15% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 87.99% | 92.68% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 86.48% | 94.42% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.40% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.86% | 91.07% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.77% | 96.21% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.15% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.91% | 95.89% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 81.67% | 80.00% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 81.58% | 81.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.24% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.63% | 99.23% |
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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| PubChem | 100940270 |
| LOTUS | LTS0016507 |
| wikiData | Q43307090 |