Hypoxylonol F
| Internal ID | fb63652a-ae32-4d3e-a634-8a855ab44618 |
| Taxonomy | Lignans, neolignans and related compounds |
| IUPAC Name | (11R,17R,19S)-7,15,17,19-tetrahydroxypentacyclo[10.7.1.02,11.03,8.016,20]icosa-1,3(8),4,6,12(20),13,15-heptaen-9-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H16O5/c21-11-3-1-2-9-16-10(6-13(23)17(9)11)8-4-5-12(22)19-14(24)7-15(25)20(16)18(8)19/h1-5,10,14-15,21-22,24-25H,6-7H2/t10-,14-,15+/m1/s1 |
| InChI Key | PBYZCDIEUANPBF-KMUNFCNLSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C20H16O5 |
| Molecular Weight | 336.30 g/mol |
| Exact Mass | 336.09977361 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 2.49 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 0 |
| CHEMBL1950971 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9935 | 99.35% |
| Caco-2 | - | 0.6441 | 64.41% |
| Blood Brain Barrier | - | 0.6129 | 61.29% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6750 | 67.50% |
| OATP2B1 inhibitior | - | 0.5670 | 56.70% |
| OATP1B1 inhibitior | + | 0.9224 | 92.24% |
| OATP1B3 inhibitior | + | 0.9426 | 94.26% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9838 | 98.38% |
| BSEP inhibitior | - | 0.4925 | 49.25% |
| P-glycoprotein inhibitior | - | 0.8429 | 84.29% |
| P-glycoprotein substrate | - | 0.7098 | 70.98% |
| CYP3A4 substrate | + | 0.5440 | 54.40% |
| CYP2C9 substrate | - | 0.7791 | 77.91% |
| CYP2D6 substrate | - | 0.7991 | 79.91% |
| CYP3A4 inhibition | + | 0.6888 | 68.88% |
| CYP2C9 inhibition | + | 0.6875 | 68.75% |
| CYP2C19 inhibition | + | 0.6582 | 65.82% |
| CYP2D6 inhibition | - | 0.6145 | 61.45% |
| CYP1A2 inhibition | + | 0.8908 | 89.08% |
| CYP2C8 inhibition | - | 0.5762 | 57.62% |
| CYP inhibitory promiscuity | + | 0.8137 | 81.37% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.4814 | 48.14% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | + | 0.5882 | 58.82% |
| Skin irritation | - | 0.5614 | 56.14% |
| Skin corrosion | - | 0.9536 | 95.36% |
| Ames mutagenesis | + | 0.7936 | 79.36% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7710 | 77.10% |
| Micronuclear | + | 0.7159 | 71.59% |
| Hepatotoxicity | + | 0.5803 | 58.03% |
| skin sensitisation | + | 0.4766 | 47.66% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.7712 | 77.12% |
| Acute Oral Toxicity (c) | III | 0.4184 | 41.84% |
| Estrogen receptor binding | + | 0.7433 | 74.33% |
| Androgen receptor binding | + | 0.7898 | 78.98% |
| Thyroid receptor binding | - | 0.6205 | 62.05% |
| Glucocorticoid receptor binding | + | 0.7395 | 73.95% |
| Aromatase binding | - | 0.6358 | 63.58% |
| PPAR gamma | + | 0.8520 | 85.20% |
| Honey bee toxicity | - | 0.8336 | 83.36% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9752 | 97.52% |
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 | 97.42% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.73% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.97% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.35% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.82% | 99.15% |
| CHEMBL308 | P06493 | Cyclin-dependent kinase 1 | 91.14% | 91.73% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.31% | 93.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.18% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.08% | 98.75% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.97% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.55% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.69% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.41% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 57333868 |
| LOTUS | LTS0137086 |
| wikiData | Q77497189 |