3,8,9-Trihydroxy-3-(2-hydroxypropyl)-6-methoxy-2,4-dihydroanthracen-1-one
| Internal ID | c8ca9b3a-bc2c-4ded-bb9d-9bea56503658 |
| Taxonomy | Benzenoids > Anthracenes |
| IUPAC Name | 3,8,9-trihydroxy-3-(2-hydroxypropyl)-6-methoxy-2,4-dihydroanthracen-1-one |
| SMILES (Canonical) | CC(CC1(CC2=CC3=CC(=CC(=C3C(=C2C(=O)C1)O)O)OC)O)O |
| SMILES (Isomeric) | CC(CC1(CC2=CC3=CC(=CC(=C3C(=C2C(=O)C1)O)O)OC)O)O |
| InChI | InChI=1S/C18H20O6/c1-9(19)6-18(23)7-11-3-10-4-12(24-2)5-13(20)15(10)17(22)16(11)14(21)8-18/h3-5,9,19-20,22-23H,6-8H2,1-2H3 |
| InChI Key | QGFGXMPCPASZLG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H20O6 |
| Molecular Weight | 332.30 g/mol |
| Exact Mass | 332.12598835 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 1.89 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9832 | 98.32% |
| Caco-2 | + | 0.6605 | 66.05% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7096 | 70.96% |
| OATP2B1 inhibitior | - | 0.7130 | 71.30% |
| OATP1B1 inhibitior | + | 0.8785 | 87.85% |
| OATP1B3 inhibitior | + | 0.9449 | 94.49% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.5781 | 57.81% |
| P-glycoprotein inhibitior | - | 0.8391 | 83.91% |
| P-glycoprotein substrate | - | 0.6967 | 69.67% |
| CYP3A4 substrate | + | 0.5511 | 55.11% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7870 | 78.70% |
| CYP3A4 inhibition | + | 0.5076 | 50.76% |
| CYP2C9 inhibition | - | 0.7108 | 71.08% |
| CYP2C19 inhibition | - | 0.6162 | 61.62% |
| CYP2D6 inhibition | - | 0.7670 | 76.70% |
| CYP1A2 inhibition | + | 0.6676 | 66.76% |
| CYP2C8 inhibition | - | 0.7690 | 76.90% |
| CYP inhibitory promiscuity | - | 0.6451 | 64.51% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8611 | 86.11% |
| Carcinogenicity (trinary) | Non-required | 0.6266 | 62.66% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.7277 | 72.77% |
| Skin irritation | - | 0.7459 | 74.59% |
| Skin corrosion | - | 0.9396 | 93.96% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5749 | 57.49% |
| Micronuclear | - | 0.5741 | 57.41% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8608 | 86.08% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.5786 | 57.86% |
| Acute Oral Toxicity (c) | III | 0.6521 | 65.21% |
| Estrogen receptor binding | + | 0.8406 | 84.06% |
| Androgen receptor binding | + | 0.6364 | 63.64% |
| Thyroid receptor binding | + | 0.6587 | 65.87% |
| Glucocorticoid receptor binding | + | 0.8565 | 85.65% |
| Aromatase binding | + | 0.8000 | 80.00% |
| PPAR gamma | + | 0.8330 | 83.30% |
| Honey bee toxicity | - | 0.8686 | 86.86% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9600 | 96.00% |
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 | 99.68% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.84% | 85.14% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 97.32% | 92.68% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 96.83% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.49% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.29% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 95.19% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.02% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.45% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.14% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.56% | 93.99% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 86.53% | 80.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.56% | 98.75% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 84.98% | 93.18% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.93% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.81% | 90.71% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.72% | 96.67% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.31% | 91.07% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.01% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.97% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.93% | 99.17% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.57% | 96.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162980261 |
| LOTUS | LTS0151699 |
| wikiData | Q105219997 |