Penicillipyrone B
| Internal ID | ac658724-4682-4889-b0d8-02a1caaee9b7 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | (1S,2S,7R,10S)-2,6,6,15-tetramethyl-16,18-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),14-diene-5,13-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H26O4/c1-11-9-14(21)13-10-12-5-6-15-19(2,3)16(22)7-8-20(15,4)17(12)24-18(13)23-11/h9,12,15,17H,5-8,10H2,1-4H3/t12-,15-,17-,20-/m0/s1 |
| InChI Key | CPKRFLHGFOUEQI-GKASHWOUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H26O4 |
| Molecular Weight | 330.40 g/mol |
| Exact Mass | 330.18310931 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.67 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9830 | 98.30% |
| Caco-2 | + | 0.8623 | 86.23% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8023 | 80.23% |
| OATP2B1 inhibitior | - | 0.8697 | 86.97% |
| OATP1B1 inhibitior | + | 0.9173 | 91.73% |
| OATP1B3 inhibitior | + | 0.9645 | 96.45% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.7379 | 73.79% |
| P-glycoprotein inhibitior | + | 0.6399 | 63.99% |
| P-glycoprotein substrate | - | 0.7184 | 71.84% |
| CYP3A4 substrate | + | 0.6168 | 61.68% |
| CYP2C9 substrate | - | 0.5824 | 58.24% |
| CYP2D6 substrate | - | 0.8128 | 81.28% |
| CYP3A4 inhibition | - | 0.7510 | 75.10% |
| CYP2C9 inhibition | - | 0.8527 | 85.27% |
| CYP2C19 inhibition | - | 0.8518 | 85.18% |
| CYP2D6 inhibition | - | 0.9496 | 94.96% |
| CYP1A2 inhibition | - | 0.5386 | 53.86% |
| CYP2C8 inhibition | - | 0.6191 | 61.91% |
| CYP inhibitory promiscuity | - | 0.9670 | 96.70% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7200 | 72.00% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.9622 | 96.22% |
| Skin irritation | - | 0.6870 | 68.70% |
| Skin corrosion | - | 0.8884 | 88.84% |
| Ames mutagenesis | - | 0.6454 | 64.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6976 | 69.76% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8611 | 86.11% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.5879 | 58.79% |
| Acute Oral Toxicity (c) | III | 0.5448 | 54.48% |
| Estrogen receptor binding | + | 0.7944 | 79.44% |
| Androgen receptor binding | + | 0.6452 | 64.52% |
| Thyroid receptor binding | + | 0.6731 | 67.31% |
| Glucocorticoid receptor binding | + | 0.7378 | 73.78% |
| Aromatase binding | + | 0.5706 | 57.06% |
| PPAR gamma | + | 0.7767 | 77.67% |
| Honey bee toxicity | - | 0.7598 | 75.98% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9941 | 99.41% |
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 |
|---|---|---|---|---|
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 94.38% | 93.40% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.58% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.22% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.42% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.86% | 97.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.35% | 93.99% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.08% | 94.75% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.28% | 93.04% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.11% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.29% | 92.94% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.49% | 85.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.31% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.51% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139585263 |
| LOTUS | LTS0268537 |
| wikiData | Q77387163 |