2,3,4,8,10-Pentahydroxy-6-methoxy-3-methyl-2,4,4a,10-tetrahydroanthracen-9-one
| Internal ID | fd34041c-de9d-40e4-97c4-0b656752ac3d |
| Taxonomy | Benzenoids > Anthracenes |
| IUPAC Name | 2,3,4,8,10-pentahydroxy-6-methoxy-3-methyl-2,4,4a,10-tetrahydroanthracen-9-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H18O7/c1-16(22)10(18)5-8-12(15(16)21)14(20)7-3-6(23-2)4-9(17)11(7)13(8)19/h3-5,10,12,14-15,17-18,20-22H,1-2H3 |
| InChI Key | MLOZPTTXVAPEPM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H18O7 |
| Molecular Weight | 322.31 g/mol |
| Exact Mass | 322.10525291 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | -0.70 |
| Atomic LogP (AlogP) | -0.34 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9901 | 99.01% |
| Caco-2 | - | 0.8034 | 80.34% |
| Blood Brain Barrier | - | 0.7129 | 71.29% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7272 | 72.72% |
| OATP2B1 inhibitior | - | 0.8564 | 85.64% |
| OATP1B1 inhibitior | + | 0.8944 | 89.44% |
| OATP1B3 inhibitior | + | 0.9735 | 97.35% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9338 | 93.38% |
| BSEP inhibitior | - | 0.6980 | 69.80% |
| P-glycoprotein inhibitior | - | 0.8634 | 86.34% |
| P-glycoprotein substrate | - | 0.8159 | 81.59% |
| CYP3A4 substrate | + | 0.6021 | 60.21% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8409 | 84.09% |
| CYP3A4 inhibition | - | 0.5626 | 56.26% |
| CYP2C9 inhibition | + | 0.5381 | 53.81% |
| CYP2C19 inhibition | - | 0.5108 | 51.08% |
| CYP2D6 inhibition | - | 0.7860 | 78.60% |
| CYP1A2 inhibition | + | 0.7782 | 77.82% |
| CYP2C8 inhibition | - | 0.6467 | 64.67% |
| CYP inhibitory promiscuity | + | 0.7045 | 70.45% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9143 | 91.43% |
| Carcinogenicity (trinary) | Non-required | 0.5509 | 55.09% |
| Eye corrosion | - | 0.9799 | 97.99% |
| Eye irritation | - | 0.8138 | 81.38% |
| Skin irritation | - | 0.5926 | 59.26% |
| Skin corrosion | - | 0.9019 | 90.19% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6341 | 63.41% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.5908 | 59.08% |
| skin sensitisation | - | 0.6170 | 61.70% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.8105 | 81.05% |
| Acute Oral Toxicity (c) | III | 0.5413 | 54.13% |
| Estrogen receptor binding | + | 0.7750 | 77.50% |
| Androgen receptor binding | + | 0.5570 | 55.70% |
| Thyroid receptor binding | + | 0.6232 | 62.32% |
| Glucocorticoid receptor binding | + | 0.7825 | 78.25% |
| Aromatase binding | + | 0.6234 | 62.34% |
| PPAR gamma | + | 0.6078 | 60.78% |
| Honey bee toxicity | - | 0.7875 | 78.75% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9805 | 98.05% |
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 | 97.72% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.69% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.62% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.04% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.83% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.49% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.50% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.50% | 90.00% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 86.79% | 92.68% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.84% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.65% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.61% | 97.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.42% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.72% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.04% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.89% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.15% | 91.19% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.48% | 92.94% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.39% | 95.89% |
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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| There are no matching plants. |
| PubChem | 76513509 |
| LOTUS | LTS0208461 |
| wikiData | Q104171806 |