2,3,5-Trihydroxy-7,10-dimethoxy-2-methyl-1,3,4,4a,9a,10-hexahydroanthracen-9-one
| Internal ID | 22d622ee-2089-4b68-9b26-2488326d988b |
| Taxonomy | Benzenoids > Anthracenes |
| IUPAC Name | 2,3,5-trihydroxy-7,10-dimethoxy-2-methyl-1,3,4,4a,9a,10-hexahydroanthracen-9-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H22O6/c1-17(21)7-11-9(6-13(17)19)16(23-3)14-10(15(11)20)4-8(22-2)5-12(14)18/h4-5,9,11,13,16,18-19,21H,6-7H2,1-3H3 |
| InChI Key | HHHWMYHCKIUPAR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H22O6 |
| Molecular Weight | 322.40 g/mol |
| Exact Mass | 322.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 1.42 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9951 | 99.51% |
| Caco-2 | + | 0.5772 | 57.72% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7168 | 71.68% |
| OATP2B1 inhibitior | - | 0.8579 | 85.79% |
| OATP1B1 inhibitior | + | 0.9112 | 91.12% |
| OATP1B3 inhibitior | + | 0.9257 | 92.57% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8352 | 83.52% |
| P-glycoprotein inhibitior | - | 0.8972 | 89.72% |
| P-glycoprotein substrate | - | 0.7240 | 72.40% |
| CYP3A4 substrate | + | 0.6556 | 65.56% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7900 | 79.00% |
| CYP3A4 inhibition | - | 0.6251 | 62.51% |
| CYP2C9 inhibition | - | 0.9381 | 93.81% |
| CYP2C19 inhibition | - | 0.8823 | 88.23% |
| CYP2D6 inhibition | - | 0.9287 | 92.87% |
| CYP1A2 inhibition | + | 0.7696 | 76.96% |
| CYP2C8 inhibition | - | 0.6769 | 67.69% |
| CYP inhibitory promiscuity | - | 0.9702 | 97.02% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5518 | 55.18% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9289 | 92.89% |
| Skin irritation | - | 0.6419 | 64.19% |
| Skin corrosion | - | 0.9368 | 93.68% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4789 | 47.89% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.6205 | 62.05% |
| skin sensitisation | - | 0.7976 | 79.76% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.5160 | 51.60% |
| Acute Oral Toxicity (c) | III | 0.5894 | 58.94% |
| Estrogen receptor binding | + | 0.7149 | 71.49% |
| Androgen receptor binding | + | 0.7271 | 72.71% |
| Thyroid receptor binding | + | 0.5518 | 55.18% |
| Glucocorticoid receptor binding | + | 0.7279 | 72.79% |
| Aromatase binding | - | 0.7182 | 71.82% |
| PPAR gamma | + | 0.6512 | 65.12% |
| Honey bee toxicity | - | 0.7920 | 79.20% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9815 | 98.15% |
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 | 97.92% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.22% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.44% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.99% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.50% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.42% | 92.94% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.35% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.41% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.06% | 91.07% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.89% | 94.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.33% | 96.77% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.08% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.96% | 91.19% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.27% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.35% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.35% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.94% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.46% | 96.61% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.39% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.36% | 92.62% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.20% | 97.14% |
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 | 163065685 |
| LOTUS | LTS0016758 |
| wikiData | Q104167856 |