2,3,5,8,10-Pentahydroxy-3-methyl-6-methoxy-1,2,3,4,4a,9a-hexahydroanthracene-9(10H)-one
| Internal ID | e51703e5-08c4-4a6a-9394-00bd834001da |
| Taxonomy | Benzenoids > Anthracenes |
| IUPAC Name | 2,3,5,8,10-pentahydroxy-6-methoxy-3-methyl-1,2,4,4a,9a,10-hexahydroanthracen-9-one |
| SMILES (Canonical) | CC1(CC2C(CC1O)C(=O)C3=C(C2O)C(=C(C=C3O)OC)O)O |
| SMILES (Isomeric) | CC1(CC2C(CC1O)C(=O)C3=C(C2O)C(=C(C=C3O)OC)O)O |
| InChI | InChI=1S/C16H20O7/c1-16(22)5-7-6(3-10(16)18)13(19)11-8(17)4-9(23-2)15(21)12(11)14(7)20/h4,6-7,10,14,17-18,20-22H,3,5H2,1-2H3 |
| InChI Key | LNMXRONIHUOFQM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H20O7 |
| Molecular Weight | 324.32 g/mol |
| Exact Mass | 324.12090297 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | 0.47 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9833 | 98.33% |
| Caco-2 | - | 0.7456 | 74.56% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6464 | 64.64% |
| OATP2B1 inhibitior | - | 0.8571 | 85.71% |
| OATP1B1 inhibitior | + | 0.8939 | 89.39% |
| OATP1B3 inhibitior | + | 0.9546 | 95.46% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8219 | 82.19% |
| P-glycoprotein inhibitior | - | 0.9391 | 93.91% |
| P-glycoprotein substrate | - | 0.6852 | 68.52% |
| CYP3A4 substrate | + | 0.6456 | 64.56% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8070 | 80.70% |
| CYP3A4 inhibition | - | 0.5207 | 52.07% |
| CYP2C9 inhibition | - | 0.8862 | 88.62% |
| CYP2C19 inhibition | - | 0.7757 | 77.57% |
| CYP2D6 inhibition | - | 0.7928 | 79.28% |
| CYP1A2 inhibition | + | 0.7570 | 75.70% |
| CYP2C8 inhibition | - | 0.6330 | 63.30% |
| CYP inhibitory promiscuity | - | 0.9358 | 93.58% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5694 | 56.94% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.8614 | 86.14% |
| Skin irritation | - | 0.5987 | 59.87% |
| Skin corrosion | - | 0.8889 | 88.89% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6469 | 64.69% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5027 | 50.27% |
| skin sensitisation | - | 0.7942 | 79.42% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.7282 | 72.82% |
| Acute Oral Toxicity (c) | III | 0.6391 | 63.91% |
| Estrogen receptor binding | + | 0.6032 | 60.32% |
| Androgen receptor binding | + | 0.6499 | 64.99% |
| Thyroid receptor binding | + | 0.5473 | 54.73% |
| Glucocorticoid receptor binding | + | 0.8559 | 85.59% |
| Aromatase binding | - | 0.6322 | 63.22% |
| PPAR gamma | + | 0.5855 | 58.55% |
| Honey bee toxicity | - | 0.8377 | 83.77% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5549 | 55.49% |
| Fish aquatic toxicity | + | 0.9765 | 97.65% |
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 | 99.18% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.69% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.44% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 94.78% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.61% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.66% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.77% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.87% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.09% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.47% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.77% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.26% | 96.95% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.82% | 89.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.35% | 91.19% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.88% | 98.75% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.77% | 94.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.68% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.55% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.40% | 97.21% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.47% | 96.43% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.94% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.55% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.46% | 92.62% |
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 | 102148493 |
| LOTUS | LTS0125437 |
| wikiData | Q104171130 |