Isomallotochromene
| Internal ID | 168f2347-3935-456c-ac10-235db54ae2ae |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 1-[3-[(6-acetyl-5,7-dihydroxy-2,2-dimethylchromen-8-yl)methyl]-2,6-dihydroxy-4-methoxy-5-methylphenyl]ethanone |
| SMILES (Canonical) | CC1=C(C(=C(C(=C1OC)CC2=C3C(=C(C(=C2O)C(=O)C)O)C=CC(O3)(C)C)O)C(=O)C)O |
| SMILES (Isomeric) | CC1=C(C(=C(C(=C1OC)CC2=C3C(=C(C(=C2O)C(=O)C)O)C=CC(O3)(C)C)O)C(=O)C)O |
| InChI | InChI=1S/C24H26O8/c1-10-18(27)16(11(2)25)20(29)14(22(10)31-6)9-15-21(30)17(12(3)26)19(28)13-7-8-24(4,5)32-23(13)15/h7-8,27-30H,9H2,1-6H3 |
| InChI Key | QUKRUZLNSQPNGI-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H26O8 |
| Molecular Weight | 442.50 g/mol |
| Exact Mass | 442.16276778 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.01 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| CHEMBL484248 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9578 | 95.78% |
| Caco-2 | - | 0.5924 | 59.24% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6713 | 67.13% |
| OATP2B1 inhibitior | - | 0.7126 | 71.26% |
| OATP1B1 inhibitior | - | 0.3181 | 31.81% |
| OATP1B3 inhibitior | + | 0.9056 | 90.56% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.7693 | 76.93% |
| P-glycoprotein inhibitior | - | 0.5409 | 54.09% |
| P-glycoprotein substrate | - | 0.7121 | 71.21% |
| CYP3A4 substrate | + | 0.6102 | 61.02% |
| CYP2C9 substrate | - | 0.7981 | 79.81% |
| CYP2D6 substrate | - | 0.8063 | 80.63% |
| CYP3A4 inhibition | - | 0.6478 | 64.78% |
| CYP2C9 inhibition | + | 0.5944 | 59.44% |
| CYP2C19 inhibition | - | 0.5117 | 51.17% |
| CYP2D6 inhibition | - | 0.8310 | 83.10% |
| CYP1A2 inhibition | + | 0.8665 | 86.65% |
| CYP2C8 inhibition | + | 0.4472 | 44.72% |
| CYP inhibitory promiscuity | + | 0.6452 | 64.52% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6217 | 62.17% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | + | 0.5642 | 56.42% |
| Skin irritation | - | 0.8082 | 80.82% |
| Skin corrosion | - | 0.9398 | 93.98% |
| Ames mutagenesis | + | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3936 | 39.36% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8328 | 83.28% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.8744 | 87.44% |
| Acute Oral Toxicity (c) | III | 0.5869 | 58.69% |
| Estrogen receptor binding | + | 0.8729 | 87.29% |
| Androgen receptor binding | - | 0.5084 | 50.84% |
| Thyroid receptor binding | + | 0.5510 | 55.10% |
| Glucocorticoid receptor binding | + | 0.7813 | 78.13% |
| Aromatase binding | + | 0.6543 | 65.43% |
| PPAR gamma | + | 0.8354 | 83.54% |
| Honey bee toxicity | - | 0.8520 | 85.20% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| 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 | 98.24% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.28% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.13% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.25% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.54% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.63% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.00% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.09% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.78% | 90.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.41% | 91.07% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.07% | 95.50% |
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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| PubChem | 10433453 |
| NPASS | NPC254168 |
| LOTUS | LTS0003403 |
| wikiData | Q104398856 |