3,8,10-trihydroxy-6-methyl-2,3,4,4a,9a,10-hexahydro-1H-anthracen-9-one
| Internal ID | de67c495-9f91-46b8-a65c-beaad61c75af |
| Taxonomy | Benzenoids > Anthracenes |
| IUPAC Name | 3,8,10-trihydroxy-6-methyl-2,3,4,4a,9a,10-hexahydro-1H-anthracen-9-one |
| SMILES (Canonical) | CC1=CC2=C(C(=C1)O)C(=O)C3CCC(CC3C2O)O |
| SMILES (Isomeric) | CC1=CC2=C(C(=C1)O)C(=O)C3CCC(CC3C2O)O |
| InChI | InChI=1S/C15H18O4/c1-7-4-11-13(12(17)5-7)15(19)9-3-2-8(16)6-10(9)14(11)18/h4-5,8-10,14,16-18H,2-3,6H2,1H3 |
| InChI Key | OYLPADZPAIXZFD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H18O4 |
| Molecular Weight | 262.30 g/mol |
| Exact Mass | 262.12050905 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.71 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9959 | 99.59% |
| Caco-2 | - | 0.6206 | 62.06% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8961 | 89.61% |
| OATP2B1 inhibitior | - | 0.8572 | 85.72% |
| OATP1B1 inhibitior | + | 0.8938 | 89.38% |
| OATP1B3 inhibitior | + | 0.9671 | 96.71% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9321 | 93.21% |
| BSEP inhibitior | - | 0.9371 | 93.71% |
| P-glycoprotein inhibitior | - | 0.9575 | 95.75% |
| P-glycoprotein substrate | - | 0.8782 | 87.82% |
| CYP3A4 substrate | + | 0.5472 | 54.72% |
| CYP2C9 substrate | - | 0.5775 | 57.75% |
| CYP2D6 substrate | - | 0.8014 | 80.14% |
| CYP3A4 inhibition | - | 0.6524 | 65.24% |
| CYP2C9 inhibition | - | 0.8001 | 80.01% |
| CYP2C19 inhibition | - | 0.5888 | 58.88% |
| CYP2D6 inhibition | - | 0.8419 | 84.19% |
| CYP1A2 inhibition | + | 0.8804 | 88.04% |
| CYP2C8 inhibition | - | 0.7282 | 72.82% |
| CYP inhibitory promiscuity | - | 0.8696 | 86.96% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8411 | 84.11% |
| Carcinogenicity (trinary) | Non-required | 0.5608 | 56.08% |
| Eye corrosion | - | 0.9812 | 98.12% |
| Eye irritation | - | 0.9399 | 93.99% |
| Skin irritation | - | 0.5560 | 55.60% |
| Skin corrosion | - | 0.8914 | 89.14% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7850 | 78.50% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.7033 | 70.33% |
| skin sensitisation | - | 0.8026 | 80.26% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6614 | 66.14% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.4781 | 47.81% |
| Acute Oral Toxicity (c) | III | 0.7871 | 78.71% |
| Estrogen receptor binding | + | 0.7241 | 72.41% |
| Androgen receptor binding | + | 0.7446 | 74.46% |
| Thyroid receptor binding | + | 0.5385 | 53.85% |
| Glucocorticoid receptor binding | + | 0.7164 | 71.64% |
| Aromatase binding | - | 0.7700 | 77.00% |
| PPAR gamma | - | 0.5265 | 52.65% |
| Honey bee toxicity | - | 0.9224 | 92.24% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9305 | 93.05% |
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 | 93.88% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.44% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.93% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.26% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.91% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.08% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.74% | 90.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.01% | 85.14% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.46% | 93.03% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.33% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.09% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.15% | 100.00% |
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 | 78108746 |
| LOTUS | LTS0057328 |
| wikiData | Q104194021 |