3-Hydroxy-2-(7-hydroxy-2,2-dimethylchromene-8-carbonyl)-5-methyl-6-(3-methylbut-2-enoxy)benzaldehyde
| Internal ID | 851dbc8e-ad5b-44ca-bd11-463f6254bc3a |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzophenones |
| IUPAC Name | 3-hydroxy-2-(7-hydroxy-2,2-dimethylchromene-8-carbonyl)-5-methyl-6-(3-methylbut-2-enoxy)benzaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H26O6/c1-14(2)9-11-30-23-15(3)12-19(28)20(17(23)13-26)22(29)21-18(27)7-6-16-8-10-25(4,5)31-24(16)21/h6-10,12-13,27-28H,11H2,1-5H3 |
| InChI Key | CMMRAGHLCXBJKR-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H26O6 |
| Molecular Weight | 422.50 g/mol |
| Exact Mass | 422.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 4.98 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9879 | 98.79% |
| Caco-2 | + | 0.6000 | 60.00% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8345 | 83.45% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8679 | 86.79% |
| OATP1B3 inhibitior | + | 0.8661 | 86.61% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9573 | 95.73% |
| P-glycoprotein inhibitior | + | 0.8392 | 83.92% |
| P-glycoprotein substrate | - | 0.6423 | 64.23% |
| CYP3A4 substrate | + | 0.6287 | 62.87% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8187 | 81.87% |
| CYP3A4 inhibition | - | 0.8472 | 84.72% |
| CYP2C9 inhibition | + | 0.8468 | 84.68% |
| CYP2C19 inhibition | + | 0.8770 | 87.70% |
| CYP2D6 inhibition | - | 0.7833 | 78.33% |
| CYP1A2 inhibition | + | 0.9458 | 94.58% |
| CYP2C8 inhibition | + | 0.7286 | 72.86% |
| CYP inhibitory promiscuity | + | 0.7970 | 79.70% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9313 | 93.13% |
| Carcinogenicity (trinary) | Non-required | 0.7069 | 70.69% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.5455 | 54.55% |
| Skin irritation | - | 0.7860 | 78.60% |
| Skin corrosion | - | 0.9570 | 95.70% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4702 | 47.02% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.5949 | 59.49% |
| skin sensitisation | - | 0.6965 | 69.65% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.6158 | 61.58% |
| Acute Oral Toxicity (c) | III | 0.7450 | 74.50% |
| Estrogen receptor binding | + | 0.9044 | 90.44% |
| Androgen receptor binding | + | 0.6761 | 67.61% |
| Thyroid receptor binding | + | 0.6489 | 64.89% |
| Glucocorticoid receptor binding | + | 0.8471 | 84.71% |
| Aromatase binding | + | 0.5391 | 53.91% |
| PPAR gamma | + | 0.8084 | 80.84% |
| Honey bee toxicity | - | 0.8768 | 87.68% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9956 | 99.56% |
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 | 98.22% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.16% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.92% | 94.45% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 92.75% | 98.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.47% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.31% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.28% | 90.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.24% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.14% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.39% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.20% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.42% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.29% | 95.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.82% | 91.24% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.05% | 90.24% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.97% | 91.07% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.90% | 96.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.29% | 93.65% |
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 | 14034681 |
| LOTUS | LTS0068376 |
| wikiData | Q104964875 |