Alterporriol X
| Internal ID | 267d9fb6-c0b5-408a-be09-e68f6445196b |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | 2,8-dihydroxy-6-methoxy-3-methyl-1-[(6R,7S)-4,6,7-trihydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5H-anthracen-1-yl]anthracene-9,10-dione |
| SMILES (Canonical) | CC1=CC2=C(C(=C1O)C3=C(C=C(C4=C3C(=O)C5=C(C4=O)CC(C(C5)(C)O)O)O)OC)C(=O)C6=C(C2=O)C=C(C=C6O)OC |
| SMILES (Isomeric) | CC1=CC2=C(C(=C1O)C3=C(C=C(C4=C3C(=O)C5=C(C4=O)C[C@H]([C@@](C5)(C)O)O)O)OC)C(=O)C6=C(C2=O)C=C(C=C6O)OC |
| InChI | InChI=1S/C32H26O11/c1-11-5-14-22(31(40)21-15(28(14)37)6-12(42-3)7-17(21)33)25(27(11)36)24-19(43-4)9-18(34)23-26(24)30(39)16-10-32(2,41)20(35)8-13(16)29(23)38/h5-7,9,20,33-36,41H,8,10H2,1-4H3/t20-,32+/m1/s1 |
| InChI Key | MZGNAZMGYVFGGG-CGKQSPDFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H26O11 |
| Molecular Weight | 586.50 g/mol |
| Exact Mass | 586.14751164 g/mol |
| Topological Polar Surface Area (TPSA) | 188.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.15 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9972 | 99.72% |
| Caco-2 | - | 0.8131 | 81.31% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7612 | 76.12% |
| OATP2B1 inhibitior | - | 0.8589 | 85.89% |
| OATP1B1 inhibitior | + | 0.8898 | 88.98% |
| OATP1B3 inhibitior | + | 0.9243 | 92.43% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9740 | 97.40% |
| P-glycoprotein inhibitior | + | 0.6984 | 69.84% |
| P-glycoprotein substrate | - | 0.5847 | 58.47% |
| CYP3A4 substrate | + | 0.6768 | 67.68% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8181 | 81.81% |
| CYP3A4 inhibition | - | 0.6624 | 66.24% |
| CYP2C9 inhibition | - | 0.6951 | 69.51% |
| CYP2C19 inhibition | - | 0.6525 | 65.25% |
| CYP2D6 inhibition | - | 0.8937 | 89.37% |
| CYP1A2 inhibition | - | 0.5760 | 57.60% |
| CYP2C8 inhibition | + | 0.5529 | 55.29% |
| CYP inhibitory promiscuity | - | 0.9121 | 91.21% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9154 | 91.54% |
| Carcinogenicity (trinary) | Non-required | 0.5640 | 56.40% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.8471 | 84.71% |
| Skin irritation | - | 0.7310 | 73.10% |
| Skin corrosion | - | 0.9377 | 93.77% |
| Ames mutagenesis | + | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4350 | 43.50% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.5532 | 55.32% |
| skin sensitisation | - | 0.8023 | 80.23% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.5406 | 54.06% |
| Acute Oral Toxicity (c) | III | 0.3972 | 39.72% |
| Estrogen receptor binding | + | 0.8749 | 87.49% |
| Androgen receptor binding | + | 0.6465 | 64.65% |
| Thyroid receptor binding | + | 0.5384 | 53.84% |
| Glucocorticoid receptor binding | + | 0.7835 | 78.35% |
| Aromatase binding | + | 0.6676 | 66.76% |
| PPAR gamma | + | 0.7000 | 70.00% |
| Honey bee toxicity | - | 0.7899 | 78.99% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| 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 | 97.76% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.55% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.67% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.65% | 85.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.81% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.93% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.65% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.22% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.55% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.44% | 99.23% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 91.49% | 92.68% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.09% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.77% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.03% | 91.07% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.63% | 96.21% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.58% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.73% | 94.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.47% | 91.19% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 84.25% | 95.53% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 83.34% | 91.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 82.06% | 96.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.38% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.57% | 97.09% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.44% | 96.67% |
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 | 132525731 |
| LOTUS | LTS0003766 |
| wikiData | Q77490039 |