4-dehydroxyaltersolanol A
| Internal ID | 15da0cf6-065f-4e44-b923-5a60db6bb61b |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | (1S,2R,3S)-1,2,3,8-tetrahydroxy-6-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H16O7/c1-16(22)5-8-11(14(20)15(16)21)13(19)10-7(12(8)18)3-6(23-2)4-9(10)17/h3-4,14-15,17,20-22H,5H2,1-2H3/t14-,15+,16-/m0/s1 |
| InChI Key | LWVJBIHQFDYBOY-XHSDSOJGSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C16H16O7 |
| Molecular Weight | 320.29 g/mol |
| Exact Mass | 320.08960285 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | -0.05 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| CHEMBL4457480 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9843 | 98.43% |
| Caco-2 | - | 0.6642 | 66.42% |
| Blood Brain Barrier | - | 0.5129 | 51.29% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6257 | 62.57% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.9277 | 92.77% |
| OATP1B3 inhibitior | + | 0.9565 | 95.65% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9338 | 93.38% |
| BSEP inhibitior | - | 0.7273 | 72.73% |
| P-glycoprotein inhibitior | - | 0.8991 | 89.91% |
| P-glycoprotein substrate | - | 0.8929 | 89.29% |
| CYP3A4 substrate | + | 0.5946 | 59.46% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8181 | 81.81% |
| CYP3A4 inhibition | - | 0.6880 | 68.80% |
| CYP2C9 inhibition | - | 0.6439 | 64.39% |
| CYP2C19 inhibition | - | 0.6438 | 64.38% |
| CYP2D6 inhibition | - | 0.7500 | 75.00% |
| CYP1A2 inhibition | + | 0.6273 | 62.73% |
| CYP2C8 inhibition | - | 0.8115 | 81.15% |
| CYP inhibitory promiscuity | - | 0.8019 | 80.19% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9254 | 92.54% |
| Carcinogenicity (trinary) | Non-required | 0.5681 | 56.81% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.5000 | 50.00% |
| Skin irritation | - | 0.6673 | 66.73% |
| Skin corrosion | - | 0.8994 | 89.94% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7266 | 72.66% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.5353 | 53.53% |
| skin sensitisation | - | 0.7224 | 72.24% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.7138 | 71.38% |
| Acute Oral Toxicity (c) | III | 0.3957 | 39.57% |
| Estrogen receptor binding | + | 0.8166 | 81.66% |
| Androgen receptor binding | + | 0.5634 | 56.34% |
| Thyroid receptor binding | - | 0.5824 | 58.24% |
| Glucocorticoid receptor binding | + | 0.8242 | 82.42% |
| Aromatase binding | - | 0.5379 | 53.79% |
| PPAR gamma | + | 0.7126 | 71.26% |
| Honey bee toxicity | - | 0.8609 | 86.09% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9810 | 98.10% |
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 | 98.16% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.59% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.61% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.53% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.42% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.88% | 99.15% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.39% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.22% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.91% | 90.00% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 88.50% | 92.68% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.15% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.68% | 91.07% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.95% | 94.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.94% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.21% | 95.89% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 83.99% | 95.53% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.69% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.30% | 94.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.67% | 97.14% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.66% | 93.40% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.28% | 91.49% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.12% | 95.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139583501 |
| LOTUS | LTS0221094 |
| wikiData | Q75063279 |