Arenarin C
| Internal ID | e50f81b3-9c13-4f3b-8281-030a497907f3 |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives > Hydrophenanthrenes |
| IUPAC Name | 8-[(E)-4-hydroxy-3-methylbut-2-enoxy]-2-(4-hydroxyphenyl)-3,7-dimethoxy-10-prop-1-en-2-yl-9,10-dihydrophenanthrene-1,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H30O7/c1-16(2)21-14-22-20(10-11-23(35-4)29(22)37-13-12-17(3)15-31)25-26(21)27(33)24(30(36-5)28(25)34)18-6-8-19(32)9-7-18/h6-12,21,31-32H,1,13-15H2,2-5H3/b17-12+ |
| InChI Key | BQLWDRCEVNYDMK-SFQUDFHCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H30O7 |
| Molecular Weight | 502.60 g/mol |
| Exact Mass | 502.19915329 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.43 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| 8-((E)-4-hydroxy-3-methylbut-2-enoxy)-2-(4-hydroxyphenyl)-3,7-dimethoxy-10-prop-1-en-2-yl-9,10-dihydrophenanthrene-1,4-dione |
| 8-[(E)-4-hydroxy-3-methylbut-2-enoxy]-2-(4-hydroxyphenyl)-3,7-dimethoxy-10-prop-1-en-2-yl-9,10-dihydrophenanthrene-1,4-dione |
| RefChem:113823 |
| CHEMBL472014 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9879 | 98.79% |
| Caco-2 | - | 0.6806 | 68.06% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8323 | 83.23% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8663 | 86.63% |
| OATP1B3 inhibitior | + | 0.9117 | 91.17% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9929 | 99.29% |
| P-glycoprotein inhibitior | + | 0.8422 | 84.22% |
| P-glycoprotein substrate | + | 0.5852 | 58.52% |
| CYP3A4 substrate | + | 0.6843 | 68.43% |
| CYP2C9 substrate | - | 0.8021 | 80.21% |
| CYP2D6 substrate | - | 0.8187 | 81.87% |
| CYP3A4 inhibition | - | 0.5195 | 51.95% |
| CYP2C9 inhibition | - | 0.5965 | 59.65% |
| CYP2C19 inhibition | - | 0.5151 | 51.51% |
| CYP2D6 inhibition | - | 0.8472 | 84.72% |
| CYP1A2 inhibition | + | 0.6291 | 62.91% |
| CYP2C8 inhibition | + | 0.8134 | 81.34% |
| CYP inhibitory promiscuity | - | 0.5756 | 57.56% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9020 | 90.20% |
| Carcinogenicity (trinary) | Non-required | 0.7108 | 71.08% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.8855 | 88.55% |
| Skin irritation | - | 0.7870 | 78.70% |
| Skin corrosion | - | 0.9479 | 94.79% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8237 | 82.37% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.6606 | 66.06% |
| skin sensitisation | - | 0.8151 | 81.51% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.5608 | 56.08% |
| Acute Oral Toxicity (c) | III | 0.5637 | 56.37% |
| Estrogen receptor binding | + | 0.8273 | 82.73% |
| Androgen receptor binding | + | 0.7420 | 74.20% |
| Thyroid receptor binding | + | 0.6552 | 65.52% |
| Glucocorticoid receptor binding | + | 0.8639 | 86.39% |
| Aromatase binding | + | 0.5496 | 54.96% |
| PPAR gamma | + | 0.7298 | 72.98% |
| Honey bee toxicity | - | 0.7308 | 73.08% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.82% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.41% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.56% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.38% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.95% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.07% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.97% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.75% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.75% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.57% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.97% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.00% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.02% | 85.14% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.86% | 93.31% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 83.81% | 95.53% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 83.56% | 98.35% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.97% | 97.09% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.71% | 95.83% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.71% | 97.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.15% | 95.89% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 81.03% | 95.12% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 80.47% | 92.38% |
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 | 44575466 |
| LOTUS | LTS0057942 |
| wikiData | Q104944426 |