(1S,3S)-austrocortilutein
| Internal ID | f475c778-a1ff-439f-a7bb-aedf5ff4f3dd |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | (3S)-1,3,8-trihydroxy-6-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H16O6/c1-16(21)5-9-13(11(18)6-16)15(20)12-8(14(9)19)3-7(22-2)4-10(12)17/h3-4,11,17-18,21H,5-6H2,1-2H3/t11?,16-/m0/s1 |
| InChI Key | LRHFZXBVDMVFCW-NBFOKTCDSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C16H16O6 |
| Molecular Weight | 304.29 g/mol |
| Exact Mass | 304.09468823 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 0.98 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| NSC626306 |
| DTXSID101028149 |
| NSC-626306 |
| (3S)-1,3,8-trihydroxy-6-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione |
| 97400-70-9 |
| NCI60_008302 |
| Q15410255 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9927 | 99.27% |
| Caco-2 | + | 0.6647 | 66.47% |
| Blood Brain Barrier | - | 0.6129 | 61.29% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7739 | 77.39% |
| OATP2B1 inhibitior | - | 0.8587 | 85.87% |
| OATP1B1 inhibitior | + | 0.9380 | 93.80% |
| OATP1B3 inhibitior | + | 0.9562 | 95.62% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9088 | 90.88% |
| BSEP inhibitior | - | 0.6982 | 69.82% |
| P-glycoprotein inhibitior | - | 0.8744 | 87.44% |
| P-glycoprotein substrate | - | 0.8871 | 88.71% |
| CYP3A4 substrate | + | 0.6065 | 60.65% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8120 | 81.20% |
| CYP3A4 inhibition | - | 0.5818 | 58.18% |
| CYP2C9 inhibition | - | 0.5083 | 50.83% |
| CYP2C19 inhibition | + | 0.5309 | 53.09% |
| CYP2D6 inhibition | - | 0.7091 | 70.91% |
| CYP1A2 inhibition | + | 0.6246 | 62.46% |
| CYP2C8 inhibition | - | 0.8209 | 82.09% |
| CYP inhibitory promiscuity | - | 0.5887 | 58.87% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8755 | 87.55% |
| Carcinogenicity (trinary) | Non-required | 0.5885 | 58.85% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | + | 0.7196 | 71.96% |
| Skin irritation | - | 0.6997 | 69.97% |
| Skin corrosion | - | 0.9352 | 93.52% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6676 | 66.76% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | - | 0.5227 | 52.27% |
| skin sensitisation | - | 0.7552 | 75.52% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.7284 | 72.84% |
| Acute Oral Toxicity (c) | III | 0.4131 | 41.31% |
| Estrogen receptor binding | + | 0.8742 | 87.42% |
| Androgen receptor binding | + | 0.6157 | 61.57% |
| Thyroid receptor binding | - | 0.4939 | 49.39% |
| Glucocorticoid receptor binding | + | 0.8505 | 85.05% |
| Aromatase binding | + | 0.6199 | 61.99% |
| PPAR gamma | + | 0.7445 | 74.45% |
| Honey bee toxicity | - | 0.8414 | 84.14% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9825 | 98.25% |
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 | 98.89% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.65% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.49% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.41% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.12% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.02% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.97% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.89% | 91.07% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.08% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.33% | 94.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.14% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.86% | 99.23% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.53% | 96.77% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.41% | 92.94% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.65% | 91.19% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.48% | 82.69% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 85.34% | 92.68% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.94% | 97.14% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 84.73% | 95.53% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.44% | 89.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.33% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.62% | 97.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.54% | 93.40% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.49% | 96.38% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.18% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.64% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 5459129 |
| LOTUS | LTS0184651 |
| wikiData | Q15410255 |