Penicilquei D
| Internal ID | 52a7e5f3-c6c6-476f-abc9-1f407f470faf |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | N-[4-hydroxy-5-[(2R,3E,5S,6Z,8Z)-2-hydroxy-7-(hydroxymethyl)deca-3,6,8-trien-5-yl]-2-methoxyphenyl]acetamide |
| SMILES (Canonical) | CC=CC(=CC(C=CC(C)O)C1=CC(=C(C=C1O)OC)NC(=O)C)CO |
| SMILES (Isomeric) | C/C=C\C(=C\[C@H](/C=C/[C@@H](C)O)C1=CC(=C(C=C1O)OC)NC(=O)C)\CO |
| InChI | InChI=1S/C20H27NO5/c1-5-6-15(12-22)9-16(8-7-13(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)/b6-5-,8-7+,15-9-/t13-,16+/m1/s1 |
| InChI Key | JSTRQEVJCFDTEN-SSKHTBMUSA-N |
| Popularity | 0 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 | 2.00 |
| Atomic LogP (AlogP) | 2.87 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9677 | 96.77% |
| Caco-2 | + | 0.5546 | 55.46% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7496 | 74.96% |
| OATP2B1 inhibitior | - | 0.8575 | 85.75% |
| OATP1B1 inhibitior | + | 0.8793 | 87.93% |
| OATP1B3 inhibitior | + | 0.9452 | 94.52% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.8756 | 87.56% |
| P-glycoprotein inhibitior | - | 0.5517 | 55.17% |
| P-glycoprotein substrate | + | 0.6049 | 60.49% |
| CYP3A4 substrate | + | 0.5906 | 59.06% |
| 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 | - | 0.5907 | 59.07% |
| CYP inhibitory promiscuity | - | 0.6558 | 65.58% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7499 | 74.99% |
| Carcinogenicity (trinary) | Non-required | 0.7157 | 71.57% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9674 | 96.74% |
| Skin irritation | - | 0.8338 | 83.38% |
| Skin corrosion | - | 0.9712 | 97.12% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6976 | 69.76% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.5573 | 55.73% |
| skin sensitisation | - | 0.8459 | 84.59% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.6571 | 65.71% |
| Acute Oral Toxicity (c) | III | 0.6667 | 66.67% |
| Estrogen receptor binding | + | 0.5827 | 58.27% |
| Androgen receptor binding | - | 0.6410 | 64.10% |
| Thyroid receptor binding | + | 0.6773 | 67.73% |
| Glucocorticoid receptor binding | + | 0.8156 | 81.56% |
| Aromatase binding | + | 0.8020 | 80.20% |
| PPAR gamma | + | 0.6931 | 69.31% |
| Honey bee toxicity | - | 0.7560 | 75.60% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.50% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.08% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.39% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.27% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.99% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.80% | 91.19% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.96% | 95.89% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 89.90% | 89.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.15% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.23% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.20% | 97.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.81% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.57% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.87% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.35% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.86% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.45% | 86.33% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 82.42% | 90.20% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.97% | 90.71% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.44% | 94.33% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.35% | 89.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146683498 |
| LOTUS | LTS0227009 |
| wikiData | Q105134564 |