Alterporriol W
| Internal ID | 0d7b3496-fec9-49f4-b127-ffabfff7a09d |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | 4-(2,8-dihydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-1-yl)-1,3,5-trihydroxy-7-methoxy-2-methylanthracene-9,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H22O11/c1-10-5-14-21(31(40)19-15(29(14)38)6-12(42-3)8-17(19)33)22(26(10)35)23-24-25(28(37)11(2)27(23)36)30(39)16-7-13(43-4)9-18(34)20(16)32(24)41/h5-9,33-37H,1-4H3 |
| InChI Key | PDXBHDQQJVXFFT-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H22O11 |
| Molecular Weight | 582.50 g/mol |
| Exact Mass | 582.11621151 g/mol |
| Topological Polar Surface Area (TPSA) | 188.00 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 4.07 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9852 | 98.52% |
| Caco-2 | - | 0.7449 | 74.49% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8522 | 85.22% |
| OATP2B1 inhibitior | - | 0.7082 | 70.82% |
| OATP1B1 inhibitior | + | 0.8945 | 89.45% |
| OATP1B3 inhibitior | - | 0.3231 | 32.31% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.8289 | 82.89% |
| P-glycoprotein inhibitior | + | 0.6666 | 66.66% |
| P-glycoprotein substrate | - | 0.9192 | 91.92% |
| CYP3A4 substrate | + | 0.5139 | 51.39% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7976 | 79.76% |
| CYP3A4 inhibition | - | 0.6669 | 66.69% |
| CYP2C9 inhibition | - | 0.5976 | 59.76% |
| CYP2C19 inhibition | - | 0.7284 | 72.84% |
| CYP2D6 inhibition | - | 0.8037 | 80.37% |
| CYP1A2 inhibition | + | 0.8502 | 85.02% |
| CYP2C8 inhibition | - | 0.6620 | 66.20% |
| CYP inhibitory promiscuity | + | 0.5742 | 57.42% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8496 | 84.96% |
| Carcinogenicity (trinary) | Non-required | 0.6046 | 60.46% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.6546 | 65.46% |
| Skin irritation | - | 0.7349 | 73.49% |
| Skin corrosion | - | 0.9383 | 93.83% |
| Ames mutagenesis | + | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8081 | 80.81% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.6055 | 60.55% |
| skin sensitisation | - | 0.9491 | 94.91% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.6590 | 65.90% |
| Acute Oral Toxicity (c) | III | 0.5202 | 52.02% |
| Estrogen receptor binding | + | 0.8492 | 84.92% |
| Androgen receptor binding | + | 0.6567 | 65.67% |
| Thyroid receptor binding | - | 0.5394 | 53.94% |
| Glucocorticoid receptor binding | + | 0.7732 | 77.32% |
| Aromatase binding | + | 0.5606 | 56.06% |
| PPAR gamma | + | 0.6613 | 66.13% |
| Honey bee toxicity | - | 0.9077 | 90.77% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9846 | 98.46% |
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 | 96.59% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.52% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.91% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.88% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.46% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.34% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.97% | 99.23% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 89.86% | 92.68% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.47% | 89.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.60% | 96.21% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.18% | 91.07% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.93% | 97.36% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.81% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.56% | 86.33% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 81.27% | 91.79% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 81.09% | 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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| There are no matching plants. |
| PubChem | 139583675 |
| LOTUS | LTS0254705 |
| wikiData | Q75065334 |