Alterporriol R
| Internal ID | bd1edae3-e65f-4095-89e2-0c490679e25e |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | 1-(2,8-dihydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-1-yl)-4,6-dihydroxy-2-methoxy-7-methylanthracene-9,10-dione |
| SMILES (Canonical) | CC1=CC2=C(C=C1O)C(=O)C3=C(C2=O)C(=C(C=C3O)OC)C4=C(C(=CC5=C4C(=O)C6=C(C5=O)C=C(C=C6O)OC)C)O |
| SMILES (Isomeric) | CC1=CC2=C(C=C1O)C(=O)C3=C(C2=O)C(=C(C=C3O)OC)C4=C(C(=CC5=C4C(=O)C6=C(C5=O)C=C(C=C6O)OC)C)O |
| InChI | InChI=1S/C32H22O10/c1-11-5-14-15(9-18(11)33)30(38)24-20(35)10-21(42-4)25(27(24)31(14)39)26-23-16(6-12(2)28(26)36)29(37)17-7-13(41-3)8-19(34)22(17)32(23)40/h5-10,33-36H,1-4H3 |
| InChI Key | YZSAXGKYJYWVOD-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 |
| CHEMBL3335132 |
| SCHEMBL23522398 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9928 | 99.28% |
| Caco-2 | - | 0.7462 | 74.62% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.9160 | 91.60% |
| OATP2B1 inhibitior | - | 0.7140 | 71.40% |
| OATP1B1 inhibitior | + | 0.9051 | 90.51% |
| OATP1B3 inhibitior | + | 0.7900 | 79.00% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.9282 | 92.82% |
| P-glycoprotein inhibitior | + | 0.7431 | 74.31% |
| P-glycoprotein substrate | - | 0.8598 | 85.98% |
| CYP3A4 substrate | + | 0.5755 | 57.55% |
| 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 | + | 0.5094 | 50.94% |
| 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 | - | 0.6583 | 65.83% |
| Skin irritation | - | 0.7455 | 74.55% |
| Skin corrosion | - | 0.9709 | 97.09% |
| Ames mutagenesis | + | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3667 | 36.67% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5805 | 58.05% |
| skin sensitisation | - | 0.9685 | 96.85% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.6371 | 63.71% |
| Acute Oral Toxicity (c) | II | 0.5750 | 57.50% |
| Estrogen receptor binding | + | 0.8731 | 87.31% |
| Androgen receptor binding | + | 0.6967 | 69.67% |
| Thyroid receptor binding | - | 0.5065 | 50.65% |
| Glucocorticoid receptor binding | + | 0.7891 | 78.91% |
| Aromatase binding | + | 0.5260 | 52.60% |
| PPAR gamma | + | 0.6684 | 66.84% |
| Honey bee toxicity | - | 0.8673 | 86.73% |
| Biodegradation | - | 0.9500 | 95.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.85% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 96.22% | 99.15% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.86% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.90% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.87% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.51% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.42% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.33% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.43% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.04% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.85% | 91.07% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.68% | 99.17% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.15% | 97.36% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.04% | 96.21% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.03% | 98.75% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 81.74% | 91.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.83% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.63% | 95.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.62% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.48% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 57332509 |
| LOTUS | LTS0244083 |
| wikiData | Q77509553 |