Arenarin B
| Internal ID | 803aa4e2-5d92-4955-ae85-080531afa543 |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives > Hydrophenanthrenes |
| IUPAC Name | 7-hydroxy-8-[(E)-4-hydroxy-3-methylbut-2-enoxy]-2-(4-hydroxyphenyl)-3-methoxy-10-prop-1-en-2-yl-9,10-dihydrophenanthrene-1,4-dione |
| SMILES (Canonical) | CC(=C)C1CC2=C(C=CC(=C2OCC=C(C)CO)O)C3=C1C(=O)C(=C(C3=O)OC)C4=CC=C(C=C4)O |
| SMILES (Isomeric) | CC(=C)C1CC2=C(C=CC(=C2OC/C=C(\C)/CO)O)C3=C1C(=O)C(=C(C3=O)OC)C4=CC=C(C=C4)O |
| InChI | InChI=1S/C29H28O7/c1-15(2)20-13-21-19(9-10-22(32)28(21)36-12-11-16(3)14-30)24-25(20)26(33)23(29(35-4)27(24)34)17-5-7-18(31)8-6-17/h5-11,20,30-32H,1,12-14H2,2-4H3/b16-11+ |
| InChI Key | JDFIMWOTNMEMEF-LFIBNONCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H28O7 |
| Molecular Weight | 488.50 g/mol |
| Exact Mass | 488.18350323 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.13 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| CHEMBL512540 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9879 | 98.79% |
| Caco-2 | - | 0.7658 | 76.58% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8323 | 83.23% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8710 | 87.10% |
| OATP1B3 inhibitior | + | 0.9117 | 91.17% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9782 | 97.82% |
| P-glycoprotein inhibitior | + | 0.7743 | 77.43% |
| P-glycoprotein substrate | - | 0.5107 | 51.07% |
| CYP3A4 substrate | + | 0.6734 | 67.34% |
| 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 | + | 0.7728 | 77.28% |
| CYP inhibitory promiscuity | - | 0.5756 | 57.56% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9020 | 90.20% |
| Carcinogenicity (trinary) | Non-required | 0.7108 | 71.08% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.8937 | 89.37% |
| Skin irritation | - | 0.7870 | 78.70% |
| Skin corrosion | - | 0.9479 | 94.79% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7769 | 77.69% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.6856 | 68.56% |
| skin sensitisation | - | 0.8151 | 81.51% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.5752 | 57.52% |
| Acute Oral Toxicity (c) | III | 0.5637 | 56.37% |
| Estrogen receptor binding | + | 0.7991 | 79.91% |
| Androgen receptor binding | + | 0.7168 | 71.68% |
| Thyroid receptor binding | + | 0.6068 | 60.68% |
| Glucocorticoid receptor binding | + | 0.8664 | 86.64% |
| Aromatase binding | + | 0.5651 | 56.51% |
| PPAR gamma | + | 0.6974 | 69.74% |
| Honey bee toxicity | - | 0.7488 | 74.88% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.32% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.03% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.22% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.83% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.80% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.65% | 94.75% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 91.60% | 98.35% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.04% | 86.33% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.16% | 93.40% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.52% | 99.17% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 86.38% | 93.31% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.99% | 98.75% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.79% | 99.15% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.78% | 95.83% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 84.74% | 95.53% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.64% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.54% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.07% | 89.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.83% | 92.88% |
| CHEMBL240 | Q12809 | HERG | 82.75% | 89.76% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.90% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.82% | 95.89% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.28% | 91.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44575465 |
| LOTUS | LTS0091195 |
| wikiData | Q105125425 |