3'-O-Demethylpervilleanone
| Internal ID | e2362d00-69df-4432-b2e4-56bcd7d9ca17 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > O-methylated isoflavonoids > 4-O-methylated isoflavonoids > 3-hydroxy,4-methoxyisoflavonoids |
| IUPAC Name | (3R)-3-[2,3-dihydroxy-4-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-7-hydroxy-2,3-dihydrochromen-4-one |
| SMILES (Canonical) | CC(C)(C=C)C1=C(C(=C(C(=C1)C2COC3=C(C2=O)C=CC(=C3)O)O)O)OC |
| SMILES (Isomeric) | CC(C)(C=C)C1=C(C(=C(C(=C1)[C@@H]2COC3=C(C2=O)C=CC(=C3)O)O)O)OC |
| InChI | InChI=1S/C21H22O6/c1-5-21(2,3)15-9-13(18(24)19(25)20(15)26-4)14-10-27-16-8-11(22)6-7-12(16)17(14)23/h5-9,14,22,24-25H,1,10H2,2-4H3/t14-/m0/s1 |
| InChI Key | KNQQUXVBDOWOCQ-AWEZNQCLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H22O6 |
| Molecular Weight | 370.40 g/mol |
| Exact Mass | 370.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.63 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| 3'-O-Demethylpervilleanone |
| CHEMBL1987286 |
| NSC-715085 |
| NCI60_039757 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9339 | 93.39% |
| Caco-2 | + | 0.5246 | 52.46% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8045 | 80.45% |
| OATP2B1 inhibitior | - | 0.8603 | 86.03% |
| OATP1B1 inhibitior | + | 0.8448 | 84.48% |
| OATP1B3 inhibitior | + | 0.9588 | 95.88% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.6402 | 64.02% |
| P-glycoprotein inhibitior | - | 0.5736 | 57.36% |
| P-glycoprotein substrate | - | 0.6841 | 68.41% |
| CYP3A4 substrate | + | 0.6236 | 62.36% |
| CYP2C9 substrate | - | 0.5916 | 59.16% |
| CYP2D6 substrate | - | 0.8008 | 80.08% |
| CYP3A4 inhibition | + | 0.6314 | 63.14% |
| CYP2C9 inhibition | + | 0.5119 | 51.19% |
| CYP2C19 inhibition | + | 0.8014 | 80.14% |
| CYP2D6 inhibition | - | 0.7549 | 75.49% |
| CYP1A2 inhibition | + | 0.7375 | 73.75% |
| CYP2C8 inhibition | + | 0.6195 | 61.95% |
| CYP inhibitory promiscuity | + | 0.5869 | 58.69% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6255 | 62.55% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.6276 | 62.76% |
| Skin irritation | - | 0.7903 | 79.03% |
| Skin corrosion | - | 0.9316 | 93.16% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6417 | 64.17% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8422 | 84.22% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7860 | 78.60% |
| Acute Oral Toxicity (c) | III | 0.5225 | 52.25% |
| Estrogen receptor binding | + | 0.7535 | 75.35% |
| Androgen receptor binding | + | 0.8208 | 82.08% |
| Thyroid receptor binding | + | 0.7773 | 77.73% |
| Glucocorticoid receptor binding | + | 0.7505 | 75.05% |
| Aromatase binding | + | 0.5200 | 52.00% |
| PPAR gamma | + | 0.5488 | 54.88% |
| Honey bee toxicity | - | 0.8260 | 82.60% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9861 | 98.61% |
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 | 99.44% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.18% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.40% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.92% | 86.33% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.18% | 83.82% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 90.09% | 83.57% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.39% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.03% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.38% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.96% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.63% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.20% | 97.14% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 84.21% | 90.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.34% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.29% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.94% | 93.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.23% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.18% | 97.09% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 80.16% | 82.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 401430 |
| LOTUS | LTS0273681 |
| wikiData | Q105143530 |