Penicilquei B
| Internal ID | 5bb199e6-80cc-42d9-97ce-0a8e39568b74 |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | N-[4-hydroxy-5-[(2R,3S,4E,6Z,8Z)-2-hydroxy-7-(hydroxymethyl)deca-4,6,8-trien-3-yl]-2-methoxyphenyl]acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H27NO5/c1-5-7-15(12-22)8-6-9-16(13(2)23)17-10-18(21-14(3)24)20(26-4)11-19(17)25/h5-11,13,16,22-23,25H,12H2,1-4H3,(H,21,24)/b7-5-,9-6+,15-8-/t13-,16-/m1/s1 |
| InChI Key | YUAMXQIJNWAZMP-PTDCQVLRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H27NO5 |
| Molecular Weight | 361.40 g/mol |
| Exact Mass | 361.18892296 g/mol |
| Topological Polar Surface Area (TPSA) | 99.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.87 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| N-[4-hydroxy-5-[(2R,3S,4E,6Z,8Z)-2-hydroxy-7-(hydroxymethyl)deca-4,6,8-trien-3-yl]-2-methoxyphenyl]acetamide |
| N-(4-hydroxy-5-((2R,3S,4E,6Z,8Z)-2-hydroxy-7-(hydroxymethyl)deca-4,6,8-trien-3-yl)-2-methoxyphenyl)acetamide |
| N-(5-((2R,3S,4E,6Z)-2,8-dihydroxy-7-((1Z)-prop-1-en-1-yl)octa-4,6-dien-3-yl)-4-hydroxy-2-methoxyphenyl)ethanimidate |
| N-{5-[(2R,3S,4E,6Z)-2,8-dihydroxy-7-[(1Z)-prop-1-en-1-yl]octa-4,6-dien-3-yl]-4-hydroxy-2-methoxyphenyl}ethanimidate |
| RefChem:170955 |
| CHEBI:211621 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9677 | 96.77% |
| Caco-2 | + | 0.5425 | 54.25% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7496 | 74.96% |
| OATP2B1 inhibitior | - | 0.8552 | 85.52% |
| OATP1B1 inhibitior | + | 0.8479 | 84.79% |
| OATP1B3 inhibitior | + | 0.9452 | 94.52% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.7995 | 79.95% |
| P-glycoprotein inhibitior | - | 0.6700 | 67.00% |
| P-glycoprotein substrate | + | 0.6098 | 60.98% |
| CYP3A4 substrate | + | 0.6098 | 60.98% |
| CYP2C9 substrate | - | 0.5953 | 59.53% |
| CYP2D6 substrate | - | 0.8220 | 82.20% |
| CYP3A4 inhibition | - | 0.5801 | 58.01% |
| CYP2C9 inhibition | - | 0.8105 | 81.05% |
| CYP2C19 inhibition | - | 0.6884 | 68.84% |
| CYP2D6 inhibition | - | 0.8698 | 86.98% |
| CYP1A2 inhibition | - | 0.6334 | 63.34% |
| CYP2C8 inhibition | - | 0.6447 | 64.47% |
| CYP inhibitory promiscuity | - | 0.6558 | 65.58% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7499 | 74.99% |
| Carcinogenicity (trinary) | Non-required | 0.7157 | 71.57% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9923 | 99.23% |
| Skin irritation | - | 0.8338 | 83.38% |
| Skin corrosion | - | 0.9712 | 97.12% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3596 | 35.96% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.5698 | 56.98% |
| skin sensitisation | - | 0.8459 | 84.59% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.5179 | 51.79% |
| Acute Oral Toxicity (c) | III | 0.6667 | 66.67% |
| Estrogen receptor binding | + | 0.8140 | 81.40% |
| Androgen receptor binding | - | 0.6668 | 66.68% |
| Thyroid receptor binding | + | 0.6303 | 63.03% |
| Glucocorticoid receptor binding | + | 0.6499 | 64.99% |
| Aromatase binding | + | 0.6198 | 61.98% |
| PPAR gamma | + | 0.6653 | 66.53% |
| Honey bee toxicity | - | 0.7884 | 78.84% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.8365 | 83.65% |
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 | 98.03% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.05% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.74% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.73% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.57% | 99.17% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 90.28% | 89.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.83% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.65% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.35% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.31% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.08% | 89.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 86.69% | 90.20% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.80% | 91.07% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.70% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.08% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.75% | 91.19% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.12% | 98.75% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.61% | 89.62% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.30% | 94.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.19% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.08% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146683496 |
| LOTUS | LTS0040250 |
| wikiData | Q105362530 |