Pinazaphilone B
| Internal ID | cbffcfb6-050b-4174-bbc4-8905e87f48b5 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters > p-Hydroxybenzoic acid alkyl esters |
| IUPAC Name | 3-[(7R,8S,8aS)-8-(2,4-dihydroxy-6-methylbenzoyl)oxy-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-3-yl]prop-2-enoic acid |
| SMILES (Canonical) | CC1=CC(=CC(=C1C(=O)OC2C3COC(=CC3=CC(=O)C2(C)O)C=CC(=O)O)O)O |
| SMILES (Isomeric) | CC1=CC(=CC(=C1C(=O)O[C@H]2[C@@H]3COC(=CC3=CC(=O)[C@]2(C)O)C=CC(=O)O)O)O |
| InChI | InChI=1S/C21H20O9/c1-10-5-12(22)8-15(23)18(10)20(27)30-19-14-9-29-13(3-4-17(25)26)6-11(14)7-16(24)21(19,2)28/h3-8,14,19,22-23,28H,9H2,1-2H3,(H,25,26)/t14-,19+,21+/m1/s1 |
| InChI Key | ZDFHVFVPRFCIRZ-RFVSGWPVSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H20O9 |
| Molecular Weight | 416.40 g/mol |
| Exact Mass | 416.11073221 g/mol |
| Topological Polar Surface Area (TPSA) | 151.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.36 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8976 | 89.76% |
| Caco-2 | - | 0.7318 | 73.18% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7312 | 73.12% |
| OATP2B1 inhibitior | - | 0.5790 | 57.90% |
| OATP1B1 inhibitior | + | 0.8849 | 88.49% |
| OATP1B3 inhibitior | + | 0.9422 | 94.22% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.7584 | 75.84% |
| P-glycoprotein inhibitior | - | 0.5488 | 54.88% |
| P-glycoprotein substrate | - | 0.6501 | 65.01% |
| CYP3A4 substrate | + | 0.6531 | 65.31% |
| CYP2C9 substrate | - | 0.8007 | 80.07% |
| CYP2D6 substrate | - | 0.9007 | 90.07% |
| CYP3A4 inhibition | - | 0.8235 | 82.35% |
| CYP2C9 inhibition | + | 0.7259 | 72.59% |
| CYP2C19 inhibition | + | 0.5108 | 51.08% |
| CYP2D6 inhibition | - | 0.7871 | 78.71% |
| CYP1A2 inhibition | + | 0.6348 | 63.48% |
| CYP2C8 inhibition | + | 0.6968 | 69.68% |
| CYP inhibitory promiscuity | + | 0.6801 | 68.01% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5818 | 58.18% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.8285 | 82.85% |
| Skin irritation | - | 0.6608 | 66.08% |
| Skin corrosion | - | 0.9330 | 93.30% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3862 | 38.62% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.7477 | 74.77% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.7241 | 72.41% |
| Acute Oral Toxicity (c) | III | 0.4260 | 42.60% |
| Estrogen receptor binding | + | 0.8764 | 87.64% |
| Androgen receptor binding | + | 0.7746 | 77.46% |
| Thyroid receptor binding | + | 0.5471 | 54.71% |
| Glucocorticoid receptor binding | + | 0.7718 | 77.18% |
| Aromatase binding | + | 0.6626 | 66.26% |
| PPAR gamma | + | 0.5982 | 59.82% |
| Honey bee toxicity | - | 0.7570 | 75.70% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9797 | 97.97% |
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 | 99.15% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.79% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.90% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.24% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 93.07% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.88% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.05% | 99.23% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 88.24% | 96.12% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.24% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.69% | 98.95% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.28% | 94.80% |
| CHEMBL3194 | P02766 | Transthyretin | 85.72% | 90.71% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.44% | 93.40% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.92% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.76% | 90.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.67% | 92.94% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.89% | 97.14% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.31% | 91.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.03% | 96.09% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.63% | 90.93% |
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 | 139584952 |
| LOTUS | LTS0024495 |
| wikiData | Q77378889 |