Penicixanthene D
| Internal ID | efbd58a2-f3f4-4fa1-aea5-c4224c9927fd |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 1-[2,6-dihydroxy-3-[(1R,4R)-4-hydroxy-8-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]butan-1-one |
| SMILES (Canonical) | CCCC(=O)C1=C(C=CC(=C1O)C2CCC(C3=C2C(=CC=C3)OC)O)O |
| SMILES (Isomeric) | CCCC(=O)C1=C(C=CC(=C1O)[C@H]2CC[C@H](C3=C2C(=CC=C3)OC)O)O |
| InChI | InChI=1S/C21H24O5/c1-3-5-16(23)20-17(24)11-9-13(21(20)25)12-8-10-15(22)14-6-4-7-18(26-2)19(12)14/h4,6-7,9,11-12,15,22,24-25H,3,5,8,10H2,1-2H3/t12-,15-/m1/s1 |
| InChI Key | PDNKITHXMWOSQS-IUODEOHRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H24O5 |
| Molecular Weight | 356.40 g/mol |
| Exact Mass | 356.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 4.05 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9874 | 98.74% |
| Caco-2 | + | 0.6020 | 60.20% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8277 | 82.77% |
| OATP2B1 inhibitior | - | 0.5763 | 57.63% |
| OATP1B1 inhibitior | + | 0.9226 | 92.26% |
| OATP1B3 inhibitior | + | 0.9232 | 92.32% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8559 | 85.59% |
| P-glycoprotein inhibitior | - | 0.6626 | 66.26% |
| P-glycoprotein substrate | + | 0.5353 | 53.53% |
| CYP3A4 substrate | + | 0.6474 | 64.74% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7707 | 77.07% |
| CYP3A4 inhibition | - | 0.5753 | 57.53% |
| CYP2C9 inhibition | - | 0.6380 | 63.80% |
| CYP2C19 inhibition | - | 0.5471 | 54.71% |
| CYP2D6 inhibition | - | 0.7768 | 77.68% |
| CYP1A2 inhibition | + | 0.8260 | 82.60% |
| CYP2C8 inhibition | + | 0.7075 | 70.75% |
| CYP inhibitory promiscuity | + | 0.5940 | 59.40% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8911 | 89.11% |
| Carcinogenicity (trinary) | Non-required | 0.6510 | 65.10% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.8524 | 85.24% |
| Skin irritation | - | 0.7575 | 75.75% |
| Skin corrosion | - | 0.8922 | 89.22% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3687 | 36.87% |
| Micronuclear | - | 0.5441 | 54.41% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8775 | 87.75% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.8378 | 83.78% |
| Acute Oral Toxicity (c) | III | 0.5442 | 54.42% |
| Estrogen receptor binding | + | 0.8596 | 85.96% |
| Androgen receptor binding | + | 0.7137 | 71.37% |
| Thyroid receptor binding | + | 0.6393 | 63.93% |
| Glucocorticoid receptor binding | + | 0.7895 | 78.95% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.7275 | 72.75% |
| Honey bee toxicity | - | 0.9167 | 91.67% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5555 | 55.55% |
| Fish aquatic toxicity | + | 0.9672 | 96.72% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.68% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.20% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.87% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.23% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.25% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.06% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.87% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.41% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.75% | 93.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.02% | 92.62% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.44% | 89.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.19% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.15% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.66% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.90% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.38% | 97.25% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.06% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146683109 |
| LOTUS | LTS0096931 |
| wikiData | Q105206617 |