Hongoquercin A
| Internal ID | 7921c5dc-9e26-4b69-91eb-6e0db80dc4ce |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavans > Isoflavanols |
| IUPAC Name | (4aS,6aR,12aR,12bS)-11-hydroxy-4,4,6a,9,12b-pentamethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-10-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H32O4/c1-13-11-15-14(19(24)18(13)20(25)26)12-17-22(4)9-6-8-21(2,3)16(22)7-10-23(17,5)27-15/h11,16-17,24H,6-10,12H2,1-5H3,(H,25,26)/t16-,17+,22-,23+/m0/s1 |
| InChI Key | NGQPPHRBPAZXBM-VQDLLJBESA-N |
| Popularity | 11 references in papers |
| Molecular Formula | C23H32O4 |
| Molecular Weight | 372.50 g/mol |
| Exact Mass | 372.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 5.34 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| (4aS,6aR,12aR,12bS)-11-hydroxy-4,4,6a,9,12b-pentamethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-10-carboxylic acid |
| (4aS,6aR,12aR,12bS)-11-hydroxy-4,4,6a,9,12b-pentamethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo(a)xanthene-10-carboxylic acid |
| RefChem:146797 |
| orb3141716 |
| SCHEMBL1230920 |
| CHEBI:212481 |
| TN11316 |
| 213338-46-6 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9696 | 96.96% |
| Caco-2 | + | 0.7092 | 70.92% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7869 | 78.69% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8665 | 86.65% |
| OATP1B3 inhibitior | + | 0.8972 | 89.72% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8337 | 83.37% |
| P-glycoprotein inhibitior | - | 0.6290 | 62.90% |
| P-glycoprotein substrate | - | 0.8499 | 84.99% |
| CYP3A4 substrate | + | 0.5996 | 59.96% |
| CYP2C9 substrate | - | 0.6009 | 60.09% |
| CYP2D6 substrate | - | 0.8720 | 87.20% |
| CYP3A4 inhibition | - | 0.6936 | 69.36% |
| CYP2C9 inhibition | - | 0.8543 | 85.43% |
| CYP2C19 inhibition | - | 0.8719 | 87.19% |
| CYP2D6 inhibition | - | 0.9377 | 93.77% |
| CYP1A2 inhibition | + | 0.6742 | 67.42% |
| CYP2C8 inhibition | + | 0.6499 | 64.99% |
| CYP inhibitory promiscuity | - | 0.9516 | 95.16% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7535 | 75.35% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.7673 | 76.73% |
| Skin irritation | - | 0.6674 | 66.74% |
| Skin corrosion | - | 0.9383 | 93.83% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6842 | 68.42% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.6084 | 60.84% |
| skin sensitisation | - | 0.8383 | 83.83% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.7322 | 73.22% |
| Acute Oral Toxicity (c) | III | 0.6319 | 63.19% |
| Estrogen receptor binding | + | 0.8934 | 89.34% |
| Androgen receptor binding | + | 0.5575 | 55.75% |
| Thyroid receptor binding | + | 0.7235 | 72.35% |
| Glucocorticoid receptor binding | + | 0.8549 | 85.49% |
| Aromatase binding | + | 0.8203 | 82.03% |
| PPAR gamma | + | 0.8779 | 87.79% |
| Honey bee toxicity | - | 0.9416 | 94.16% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9897 | 98.97% |
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 | 98.79% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.45% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.98% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.26% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.24% | 98.95% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.33% | 93.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.97% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.34% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.17% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.16% | 93.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.23% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.74% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.32% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.22% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.95% | 94.73% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.71% | 92.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10619302 |
| LOTUS | LTS0093681 |
| wikiData | Q105179100 |