Penibenzone A
| Internal ID | 03b9c206-c71b-450c-8fcb-defbc0fc4966 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzophenones |
| IUPAC Name | [1-[3-(2-formyl-6-hydroxy-4-methylbenzoyl)-4-hydroxy-2-methoxyphenyl]-3-methylbutyl] acetate |
| SMILES (Canonical) | CC1=CC(=C(C(=C1)O)C(=O)C2=C(C=CC(=C2OC)C(CC(C)C)OC(=O)C)O)C=O |
| SMILES (Isomeric) | CC1=CC(=C(C(=C1)O)C(=O)C2=C(C=CC(=C2OC)C(CC(C)C)OC(=O)C)O)C=O |
| InChI | InChI=1S/C23H26O7/c1-12(2)8-19(30-14(4)25)16-6-7-17(26)21(23(16)29-5)22(28)20-15(11-24)9-13(3)10-18(20)27/h6-7,9-12,19,26-27H,8H2,1-5H3 |
| InChI Key | YFAAXYFTAMLVMS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H26O7 |
| Molecular Weight | 414.40 g/mol |
| Exact Mass | 414.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.11 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9757 | 97.57% |
| Caco-2 | + | 0.5474 | 54.74% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.9170 | 91.70% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8587 | 85.87% |
| OATP1B3 inhibitior | - | 0.2790 | 27.90% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.7882 | 78.82% |
| P-glycoprotein inhibitior | + | 0.6579 | 65.79% |
| P-glycoprotein substrate | - | 0.5947 | 59.47% |
| CYP3A4 substrate | + | 0.5740 | 57.40% |
| CYP2C9 substrate | + | 0.6021 | 60.21% |
| CYP2D6 substrate | - | 0.8499 | 84.99% |
| CYP3A4 inhibition | - | 0.8671 | 86.71% |
| CYP2C9 inhibition | + | 0.5931 | 59.31% |
| CYP2C19 inhibition | - | 0.5853 | 58.53% |
| CYP2D6 inhibition | - | 0.7777 | 77.77% |
| CYP1A2 inhibition | + | 0.5806 | 58.06% |
| CYP2C8 inhibition | - | 0.5831 | 58.31% |
| CYP inhibitory promiscuity | - | 0.7841 | 78.41% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6758 | 67.58% |
| Carcinogenicity (trinary) | Non-required | 0.6856 | 68.56% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.8058 | 80.58% |
| Skin irritation | - | 0.9379 | 93.79% |
| Skin corrosion | - | 0.9860 | 98.60% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5080 | 50.80% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.9034 | 90.34% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.5631 | 56.31% |
| Acute Oral Toxicity (c) | III | 0.5561 | 55.61% |
| Estrogen receptor binding | + | 0.7440 | 74.40% |
| Androgen receptor binding | + | 0.6985 | 69.85% |
| Thyroid receptor binding | - | 0.5081 | 50.81% |
| Glucocorticoid receptor binding | + | 0.8788 | 87.88% |
| Aromatase binding | + | 0.5629 | 56.29% |
| PPAR gamma | + | 0.7323 | 73.23% |
| Honey bee toxicity | - | 0.8746 | 87.46% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5155 | 51.55% |
| Fish aquatic toxicity | + | 0.9933 | 99.33% |
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 | 96.54% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.39% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.09% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.52% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.14% | 99.15% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.80% | 94.45% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 91.58% | 98.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.54% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.95% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.86% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.16% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.19% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.15% | 96.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.53% | 85.14% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 83.44% | 90.93% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.41% | 97.21% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.60% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.22% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.82% | 91.19% |
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 | 146682599 |
| LOTUS | LTS0176055 |
| wikiData | Q105347463 |