Penicitol D
| Internal ID | 800cdec5-a4b3-4f34-a720-972983b91cc0 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | (3R)-6,8-dihydroxy-3-[[(3S,4R)-8-hydroxy-3,4,5-trimethyl-3,4-dihydro-1H-isochromen-6-yl]oxy]-3,5,7-trimethyl-4H-isochromen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H28O7/c1-10-14(5)29-9-16-17(25)7-18(12(3)19(10)16)30-24(6)8-15-11(2)21(26)13(4)22(27)20(15)23(28)31-24/h7,10,14,25-27H,8-9H2,1-6H3/t10-,14-,24+/m0/s1 |
| InChI Key | QNPFUVLURYJZBM-BGJCVAEFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H28O7 |
| Molecular Weight | 428.50 g/mol |
| Exact Mass | 428.18350323 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.26 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| (3R)-6,8-dihydroxy-3-[[(3S,4R)-8-hydroxy-3,4,5-trimethyl-3,4-dihydro-1H-isochromen-6-yl]oxy]-3,5,7-trimethyl-4H-isochromen-1-one |
| (3R)-6,8-dihydroxy-3-(((3S,4R)-8-hydroxy-3,4,5-trimethyl-3,4-dihydro-1H-isochromen-6-yl)oxy)-3,5,7-trimethyl-4H-isochromen-1-one |
| RefChem:171039 |
| CHEBI:207727 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8086 | 80.86% |
| Caco-2 | + | 0.5590 | 55.90% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7173 | 71.73% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8308 | 83.08% |
| OATP1B3 inhibitior | + | 0.8680 | 86.80% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.6676 | 66.76% |
| P-glycoprotein inhibitior | - | 0.6114 | 61.14% |
| P-glycoprotein substrate | - | 0.6146 | 61.46% |
| CYP3A4 substrate | + | 0.6515 | 65.15% |
| CYP2C9 substrate | + | 0.6449 | 64.49% |
| CYP2D6 substrate | - | 0.8504 | 85.04% |
| CYP3A4 inhibition | - | 0.8368 | 83.68% |
| CYP2C9 inhibition | - | 0.7865 | 78.65% |
| CYP2C19 inhibition | - | 0.8169 | 81.69% |
| CYP2D6 inhibition | - | 0.9243 | 92.43% |
| CYP1A2 inhibition | + | 0.6356 | 63.56% |
| CYP2C8 inhibition | + | 0.5754 | 57.54% |
| CYP inhibitory promiscuity | - | 0.8085 | 80.85% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6587 | 65.87% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.7686 | 76.86% |
| Skin irritation | - | 0.7895 | 78.95% |
| Skin corrosion | - | 0.9556 | 95.56% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5720 | 57.20% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.5909 | 59.09% |
| skin sensitisation | - | 0.9009 | 90.09% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.5989 | 59.89% |
| Acute Oral Toxicity (c) | III | 0.5559 | 55.59% |
| Estrogen receptor binding | + | 0.8341 | 83.41% |
| Androgen receptor binding | + | 0.6913 | 69.13% |
| Thyroid receptor binding | + | 0.6453 | 64.53% |
| Glucocorticoid receptor binding | + | 0.8491 | 84.91% |
| Aromatase binding | + | 0.6505 | 65.05% |
| PPAR gamma | + | 0.7122 | 71.22% |
| Honey bee toxicity | - | 0.8175 | 81.75% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9777 | 97.77% |
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 | 99.37% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.57% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.33% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.96% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.88% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.75% | 89.00% |
| CHEMBL240 | Q12809 | HERG | 93.59% | 89.76% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.49% | 90.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.76% | 96.21% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.35% | 94.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.94% | 92.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.09% | 99.23% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 83.46% | 95.53% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.39% | 90.71% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 82.51% | 96.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.40% | 96.38% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.38% | 99.17% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.94% | 93.40% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 80.89% | 95.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146682883 |
| LOTUS | LTS0141157 |
| wikiData | Q105224594 |