Penibenzone B
| Internal ID | dc72a7b3-3588-404a-97e9-7153eb8be95c |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzophenones |
| IUPAC Name | 3-hydroxy-2-[6-hydroxy-2-methoxy-3-(1-methoxy-3-methylbutyl)benzoyl]-5-methylbenzaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H26O6/c1-12(2)8-18(27-4)15-6-7-16(24)20(22(15)28-5)21(26)19-14(11-23)9-13(3)10-17(19)25/h6-7,9-12,18,24-25H,8H2,1-5H3 |
| InChI Key | NYVCMUXSLXFBIQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H26O6 |
| Molecular Weight | 386.40 g/mol |
| Exact Mass | 386.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.19 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9921 | 99.21% |
| Caco-2 | + | 0.7682 | 76.82% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.9167 | 91.67% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8551 | 85.51% |
| OATP1B3 inhibitior | + | 0.8142 | 81.42% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7319 | 73.19% |
| P-glycoprotein inhibitior | + | 0.6901 | 69.01% |
| P-glycoprotein substrate | - | 0.6809 | 68.09% |
| CYP3A4 substrate | + | 0.5338 | 53.38% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.7879 | 78.79% |
| CYP3A4 inhibition | - | 0.8427 | 84.27% |
| CYP2C9 inhibition | - | 0.6297 | 62.97% |
| CYP2C19 inhibition | + | 0.6594 | 65.94% |
| CYP2D6 inhibition | + | 0.5000 | 50.00% |
| CYP1A2 inhibition | + | 0.8395 | 83.95% |
| CYP2C8 inhibition | - | 0.6308 | 63.08% |
| CYP inhibitory promiscuity | - | 0.7152 | 71.52% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6820 | 68.20% |
| Carcinogenicity (trinary) | Non-required | 0.7171 | 71.71% |
| Eye corrosion | - | 0.9860 | 98.60% |
| Eye irritation | - | 0.7521 | 75.21% |
| Skin irritation | - | 0.9094 | 90.94% |
| Skin corrosion | - | 0.9740 | 97.40% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5297 | 52.97% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.8966 | 89.66% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6309 | 63.09% |
| Acute Oral Toxicity (c) | III | 0.6580 | 65.80% |
| Estrogen receptor binding | + | 0.7911 | 79.11% |
| Androgen receptor binding | + | 0.6763 | 67.63% |
| Thyroid receptor binding | + | 0.5975 | 59.75% |
| Glucocorticoid receptor binding | + | 0.8528 | 85.28% |
| Aromatase binding | + | 0.6943 | 69.43% |
| PPAR gamma | + | 0.7784 | 77.84% |
| Honey bee toxicity | - | 0.9044 | 90.44% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5655 | 56.55% |
| Fish aquatic toxicity | + | 0.9935 | 99.35% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.94% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.27% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.82% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.30% | 98.95% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 93.14% | 98.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.18% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.90% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.77% | 96.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.54% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.08% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.83% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.90% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.90% | 90.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.27% | 96.95% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 82.46% | 90.93% |
| CHEMBL3194 | P02766 | Transthyretin | 81.71% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.15% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.13% | 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 | 146682600 |
| LOTUS | LTS0205977 |
| wikiData | Q105187716 |