Dihydroaltersolanol C
| Internal ID | a5d2f21e-f6e0-4063-80be-3a1308ab218b |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | (2R,3R,4R,4aR,9aS)-2,3,4,8-tetrahydroxy-6-methoxy-3-methyl-2,4,4a,9a-tetrahydro-1H-anthracene-9,10-dione |
| 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/h3-4,8,10,12,15,17-18,21-22H,5H2,1-2H3/t8-,10+,12-,15+,16+/m0/s1 |
| InChI Key | WUYKSAOSAAJMEW-VFGZDCLOSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C16H18O7 |
| Molecular Weight | 322.31 g/mol |
| Exact Mass | 322.10525291 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | -0.11 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| CHEMBL4445979 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9700 | 97.00% |
| Caco-2 | - | 0.7128 | 71.28% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5634 | 56.34% |
| OATP2B1 inhibitior | - | 0.8575 | 85.75% |
| OATP1B1 inhibitior | + | 0.9113 | 91.13% |
| OATP1B3 inhibitior | + | 0.9655 | 96.55% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7303 | 73.03% |
| P-glycoprotein inhibitior | - | 0.9034 | 90.34% |
| P-glycoprotein substrate | - | 0.7892 | 78.92% |
| CYP3A4 substrate | + | 0.6230 | 62.30% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8070 | 80.70% |
| CYP3A4 inhibition | - | 0.6985 | 69.85% |
| CYP2C9 inhibition | - | 0.9306 | 93.06% |
| CYP2C19 inhibition | - | 0.8742 | 87.42% |
| CYP2D6 inhibition | - | 0.8077 | 80.77% |
| CYP1A2 inhibition | + | 0.6233 | 62.33% |
| CYP2C8 inhibition | - | 0.7012 | 70.12% |
| CYP inhibitory promiscuity | - | 0.9468 | 94.68% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9032 | 90.32% |
| Carcinogenicity (trinary) | Non-required | 0.5833 | 58.33% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.7742 | 77.42% |
| Skin irritation | - | 0.6060 | 60.60% |
| Skin corrosion | - | 0.8522 | 85.22% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6593 | 65.93% |
| Micronuclear | - | 0.5241 | 52.41% |
| Hepatotoxicity | + | 0.5302 | 53.02% |
| skin sensitisation | - | 0.8206 | 82.06% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.6462 | 64.62% |
| Acute Oral Toxicity (c) | III | 0.6387 | 63.87% |
| Estrogen receptor binding | + | 0.8408 | 84.08% |
| Androgen receptor binding | + | 0.7554 | 75.54% |
| Thyroid receptor binding | - | 0.5647 | 56.47% |
| Glucocorticoid receptor binding | + | 0.7250 | 72.50% |
| Aromatase binding | - | 0.6111 | 61.11% |
| PPAR gamma | + | 0.5950 | 59.50% |
| Honey bee toxicity | - | 0.8455 | 84.55% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9254 | 92.54% |
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 | 98.62% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.52% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.97% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.27% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.88% | 85.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.98% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.83% | 90.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.59% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.44% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.76% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.73% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.53% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.40% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.22% | 91.19% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.97% | 94.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.71% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.95% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.46% | 92.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.06% | 99.23% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.61% | 96.77% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 132562011 |
| LOTUS | LTS0227897 |
| wikiData | Q77370536 |