(1R,3R.4S)-4-hydroxyaustrocortilutein
| Internal ID | 017638b2-1b2c-4982-a7af-2c444d095118 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | (1R,3R,4S)-1,3,4,8-tetrahydroxy-6-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H16O7/c1-16(22)5-9(18)11-12(15(16)21)13(19)7-3-6(23-2)4-8(17)10(7)14(11)20/h3-4,9,15,17-18,21-22H,5H2,1-2H3/t9-,15+,16-/m1/s1 |
| InChI Key | FBEVKVYFIPTUOD-JVZDSHEPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H16O7 |
| Molecular Weight | 320.29 g/mol |
| Exact Mass | 320.08960285 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | -0.05 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9909 | 99.09% |
| Caco-2 | - | 0.6463 | 64.63% |
| Blood Brain Barrier | + | 0.5121 | 51.21% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6332 | 63.32% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.9339 | 93.39% |
| OATP1B3 inhibitior | + | 0.9562 | 95.62% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9338 | 93.38% |
| BSEP inhibitior | - | 0.7051 | 70.51% |
| P-glycoprotein inhibitior | - | 0.8786 | 87.86% |
| P-glycoprotein substrate | - | 0.8553 | 85.53% |
| CYP3A4 substrate | + | 0.6002 | 60.02% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8181 | 81.81% |
| CYP3A4 inhibition | - | 0.6969 | 69.69% |
| CYP2C9 inhibition | - | 0.6553 | 65.53% |
| CYP2C19 inhibition | - | 0.7060 | 70.60% |
| CYP2D6 inhibition | - | 0.8021 | 80.21% |
| CYP1A2 inhibition | + | 0.5639 | 56.39% |
| CYP2C8 inhibition | - | 0.7777 | 77.77% |
| CYP inhibitory promiscuity | - | 0.8299 | 82.99% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9254 | 92.54% |
| Carcinogenicity (trinary) | Non-required | 0.5699 | 56.99% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.7340 | 73.40% |
| Skin irritation | - | 0.6788 | 67.88% |
| Skin corrosion | - | 0.9017 | 90.17% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6817 | 68.17% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.5148 | 51.48% |
| skin sensitisation | - | 0.6709 | 67.09% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.6027 | 60.27% |
| Acute Oral Toxicity (c) | III | 0.4377 | 43.77% |
| Estrogen receptor binding | + | 0.8678 | 86.78% |
| Androgen receptor binding | + | 0.7191 | 71.91% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.8463 | 84.63% |
| Aromatase binding | + | 0.5639 | 56.39% |
| PPAR gamma | + | 0.7763 | 77.63% |
| Honey bee toxicity | - | 0.8662 | 86.62% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9799 | 97.99% |
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 | 97.97% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.57% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.50% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.58% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.49% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.35% | 99.15% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 92.18% | 92.68% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.55% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.34% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.13% | 90.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.90% | 95.93% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.60% | 91.07% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.79% | 92.94% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.25% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.15% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.92% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.67% | 91.19% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.86% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.46% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.72% | 97.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.40% | 93.40% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.25% | 91.49% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.15% | 97.14% |
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 | 14466814 |
| LOTUS | LTS0172330 |
| wikiData | Q77519054 |