Penikellide A
| Internal ID | e50e9719-717f-4e16-acb0-3d0725a949f4 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylethers |
| IUPAC Name | 6-[2-hydroxy-6-(hydroxymethyl)-4-methylphenoxy]-2-methoxy-3-[(E)-3-methylbut-1-enyl]benzoic acid |
| SMILES (Canonical) | CC1=CC(=C(C(=C1)O)OC2=C(C(=C(C=C2)C=CC(C)C)OC)C(=O)O)CO |
| SMILES (Isomeric) | CC1=CC(=C(C(=C1)O)OC2=C(C(=C(C=C2)/C=C/C(C)C)OC)C(=O)O)CO |
| InChI | InChI=1S/C21H24O6/c1-12(2)5-6-14-7-8-17(18(21(24)25)20(14)26-4)27-19-15(11-22)9-13(3)10-16(19)23/h5-10,12,22-23H,11H2,1-4H3,(H,24,25)/b6-5+ |
| InChI Key | JFQIIRFVRBOGJG-AATRIKPKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H24O6 |
| Molecular Weight | 372.40 g/mol |
| Exact Mass | 372.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 4.36 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9559 | 95.59% |
| Caco-2 | + | 0.5498 | 54.98% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8610 | 86.10% |
| OATP2B1 inhibitior | - | 0.5778 | 57.78% |
| OATP1B1 inhibitior | + | 0.8669 | 86.69% |
| OATP1B3 inhibitior | + | 0.8933 | 89.33% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8485 | 84.85% |
| P-glycoprotein inhibitior | + | 0.5951 | 59.51% |
| P-glycoprotein substrate | - | 0.8378 | 83.78% |
| CYP3A4 substrate | + | 0.5299 | 52.99% |
| CYP2C9 substrate | - | 0.6056 | 60.56% |
| CYP2D6 substrate | - | 0.8662 | 86.62% |
| CYP3A4 inhibition | - | 0.5434 | 54.34% |
| CYP2C9 inhibition | + | 0.6343 | 63.43% |
| CYP2C19 inhibition | + | 0.5558 | 55.58% |
| CYP2D6 inhibition | - | 0.8304 | 83.04% |
| CYP1A2 inhibition | + | 0.6084 | 60.84% |
| CYP2C8 inhibition | + | 0.5509 | 55.09% |
| CYP inhibitory promiscuity | + | 0.6918 | 69.18% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7771 | 77.71% |
| Carcinogenicity (trinary) | Non-required | 0.7175 | 71.75% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | - | 0.6553 | 65.53% |
| Skin irritation | - | 0.8478 | 84.78% |
| Skin corrosion | - | 0.9769 | 97.69% |
| Ames mutagenesis | - | 0.5844 | 58.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4719 | 47.19% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.5042 | 50.42% |
| skin sensitisation | - | 0.7742 | 77.42% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7298 | 72.98% |
| Acute Oral Toxicity (c) | III | 0.6968 | 69.68% |
| Estrogen receptor binding | + | 0.8406 | 84.06% |
| Androgen receptor binding | + | 0.6414 | 64.14% |
| Thyroid receptor binding | + | 0.6290 | 62.90% |
| Glucocorticoid receptor binding | + | 0.7908 | 79.08% |
| Aromatase binding | + | 0.6022 | 60.22% |
| PPAR gamma | + | 0.7317 | 73.17% |
| Honey bee toxicity | - | 0.8831 | 88.31% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.8200 | 82.00% |
| Fish aquatic toxicity | + | 0.9878 | 98.78% |
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 |
|---|---|---|---|---|
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 97.03% | 96.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 95.98% | 99.15% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.26% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.00% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.98% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.33% | 98.95% |
| CHEMBL3194 | P02766 | Transthyretin | 93.17% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.30% | 99.17% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 90.75% | 90.20% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.84% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.74% | 86.33% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 89.72% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.18% | 95.50% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.90% | 91.71% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.64% | 93.99% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.42% | 93.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.27% | 85.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.22% | 98.75% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.05% | 89.62% |
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 | 102138423 |
| LOTUS | LTS0002709 |
| wikiData | Q77567764 |