2-O-Acetylaltersolanol B
| Internal ID | 1144f3b9-9c19-4d3b-87af-a1c1e3ff9fc2 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | [(2R,3S)-3,8-dihydroxy-6-methoxy-3-methyl-9,10-dioxo-2,4-dihydro-1H-anthracen-2-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H18O7/c1-8(19)25-14-6-10-12(7-18(14,2)23)16(21)11-4-9(24-3)5-13(20)15(11)17(10)22/h4-5,14,20,23H,6-7H2,1-3H3/t14-,18+/m1/s1 |
| InChI Key | PRZYHPLIQBYLCZ-KDOFPFPSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H18O7 |
| Molecular Weight | 346.30 g/mol |
| Exact Mass | 346.10525291 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.55 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| CHEMBL3335038 |
| SCHEMBL23522456 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9971 | 99.71% |
| Caco-2 | + | 0.6590 | 65.90% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6773 | 67.73% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8921 | 89.21% |
| OATP1B3 inhibitior | + | 0.8627 | 86.27% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.6404 | 64.04% |
| P-glycoprotein inhibitior | - | 0.7988 | 79.88% |
| P-glycoprotein substrate | - | 0.7880 | 78.80% |
| CYP3A4 substrate | + | 0.6425 | 64.25% |
| CYP2C9 substrate | - | 0.8078 | 80.78% |
| CYP2D6 substrate | - | 0.8690 | 86.90% |
| CYP3A4 inhibition | - | 0.7041 | 70.41% |
| CYP2C9 inhibition | - | 0.7886 | 78.86% |
| CYP2C19 inhibition | - | 0.8213 | 82.13% |
| CYP2D6 inhibition | - | 0.9163 | 91.63% |
| CYP1A2 inhibition | - | 0.5141 | 51.41% |
| CYP2C8 inhibition | - | 0.6439 | 64.39% |
| CYP inhibitory promiscuity | - | 0.9286 | 92.86% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9343 | 93.43% |
| Carcinogenicity (trinary) | Non-required | 0.5566 | 55.66% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.6789 | 67.89% |
| Skin irritation | - | 0.6458 | 64.58% |
| Skin corrosion | - | 0.9495 | 94.95% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6962 | 69.62% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | - | 0.5115 | 51.15% |
| skin sensitisation | - | 0.7476 | 74.76% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.6459 | 64.59% |
| Acute Oral Toxicity (c) | III | 0.3530 | 35.30% |
| Estrogen receptor binding | + | 0.8316 | 83.16% |
| Androgen receptor binding | + | 0.6113 | 61.13% |
| Thyroid receptor binding | - | 0.6140 | 61.40% |
| Glucocorticoid receptor binding | + | 0.7571 | 75.71% |
| Aromatase binding | - | 0.6642 | 66.42% |
| PPAR gamma | + | 0.7132 | 71.32% |
| Honey bee toxicity | - | 0.8106 | 81.06% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 98.68% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.17% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.16% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.54% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.06% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.60% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 93.12% | 91.19% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.83% | 99.15% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.71% | 92.94% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.22% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.95% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.54% | 89.00% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 88.33% | 92.68% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.37% | 91.07% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.02% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.67% | 98.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.52% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.50% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.49% | 86.33% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 82.44% | 91.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.79% | 82.69% |
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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| PubChem | 118714200 |
| LOTUS | LTS0214722 |
| wikiData | Q105214045 |