Alterporriol V
| Internal ID | 6b0e86dc-6f3d-4819-9b0c-f88f1e7f3830 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | 1-(2,8-dihydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-1-yl)-2,8-dihydroxy-6-methoxy-3-methylanthracene-9,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H22O10/c1-11-5-15-23(31(39)21-17(29(15)37)7-13(41-3)9-19(21)33)25(27(11)35)26-24-16(6-12(2)28(26)36)30(38)18-8-14(42-4)10-20(34)22(18)32(24)40/h5-10,33-36H,1-4H3 |
| InChI Key | YMUYQXVUCQBXAD-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H22O10 |
| Molecular Weight | 566.50 g/mol |
| Exact Mass | 566.12129689 g/mol |
| Topological Polar Surface Area (TPSA) | 168.00 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 4.36 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| SCHEMBL23522375 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9928 | 99.28% |
| Caco-2 | - | 0.7403 | 74.03% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.9160 | 91.60% |
| OATP2B1 inhibitior | - | 0.7119 | 71.19% |
| OATP1B1 inhibitior | + | 0.9221 | 92.21% |
| OATP1B3 inhibitior | + | 0.7900 | 79.00% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.8553 | 85.53% |
| P-glycoprotein inhibitior | + | 0.6941 | 69.41% |
| P-glycoprotein substrate | - | 0.9645 | 96.45% |
| CYP3A4 substrate | - | 0.5207 | 52.07% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7976 | 79.76% |
| CYP3A4 inhibition | - | 0.8649 | 86.49% |
| CYP2C9 inhibition | - | 0.6454 | 64.54% |
| CYP2C19 inhibition | - | 0.7697 | 76.97% |
| CYP2D6 inhibition | - | 0.8580 | 85.80% |
| CYP1A2 inhibition | + | 0.8692 | 86.92% |
| CYP2C8 inhibition | - | 0.7533 | 75.33% |
| CYP inhibitory promiscuity | - | 0.5529 | 55.29% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7929 | 79.29% |
| Carcinogenicity (trinary) | Non-required | 0.5429 | 54.29% |
| Eye corrosion | - | 0.9929 | 99.29% |
| Eye irritation | - | 0.6184 | 61.84% |
| Skin irritation | - | 0.7455 | 74.55% |
| Skin corrosion | - | 0.9709 | 97.09% |
| Ames mutagenesis | + | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7608 | 76.08% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.6180 | 61.80% |
| skin sensitisation | - | 0.9685 | 96.85% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.6666 | 66.66% |
| Acute Oral Toxicity (c) | II | 0.5750 | 57.50% |
| Estrogen receptor binding | + | 0.8350 | 83.50% |
| Androgen receptor binding | + | 0.6913 | 69.13% |
| Thyroid receptor binding | - | 0.5569 | 55.69% |
| Glucocorticoid receptor binding | + | 0.7558 | 75.58% |
| Aromatase binding | - | 0.4876 | 48.76% |
| PPAR gamma | + | 0.6234 | 62.34% |
| Honey bee toxicity | - | 0.9247 | 92.47% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9881 | 98.81% |
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 |
|---|---|---|---|---|
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 96.50% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.06% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.39% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.44% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.71% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.43% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.94% | 99.23% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 89.53% | 92.68% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.22% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.10% | 85.14% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.84% | 96.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.54% | 94.73% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.42% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.57% | 86.33% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 81.20% | 91.00% |
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 | 118714202 |
| LOTUS | LTS0232830 |
| wikiData | Q105350759 |