2-[(5-Heptyl-7-hydroxy-4-oxochromen-2-yl)methyl]-3,4,6-trihydroxybenzoic acid
| Internal ID | cc6a2106-ecf1-4d85-be45-6dd03304c815 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | 2-[(5-heptyl-7-hydroxy-4-oxochromen-2-yl)methyl]-3,4,6-trihydroxybenzoic acid |
| SMILES (Canonical) | CCCCCCCC1=C2C(=CC(=C1)O)OC(=CC2=O)CC3=C(C(=CC(=C3O)O)O)C(=O)O |
| SMILES (Isomeric) | CCCCCCCC1=C2C(=CC(=C1)O)OC(=CC2=O)CC3=C(C(=CC(=C3O)O)O)C(=O)O |
| InChI | InChI=1S/C24H26O8/c1-2-3-4-5-6-7-13-8-14(25)9-20-21(13)17(26)11-15(32-20)10-16-22(24(30)31)18(27)12-19(28)23(16)29/h8-9,11-12,25,27-29H,2-7,10H2,1H3,(H,30,31) |
| InChI Key | LJJPBMPJIJVJTC-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) | 145.00 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 4.42 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 2-[(5-Heptyl-7-hydroxy-4-oxochromen-2-yl)methyl]-3,4,6-trihydroxybenzoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2-5-heptyl-7-hydroxy-4-oxochromen-2-ylmethyl-346-trihydroxybenzoic-acid.jpg "2D Structure of 2-[(5-Heptyl-7-hydroxy-4-oxochromen-2-yl)methyl]-3,4,6-trihydroxybenzoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6992 | 69.92% |
| Caco-2 | - | 0.8154 | 81.54% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6540 | 65.40% |
| OATP2B1 inhibitior | - | 0.5553 | 55.53% |
| OATP1B1 inhibitior | + | 0.8072 | 80.72% |
| OATP1B3 inhibitior | + | 0.8941 | 89.41% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.5231 | 52.31% |
| P-glycoprotein inhibitior | - | 0.5864 | 58.64% |
| P-glycoprotein substrate | - | 0.5917 | 59.17% |
| CYP3A4 substrate | + | 0.5582 | 55.82% |
| CYP2C9 substrate | + | 0.6193 | 61.93% |
| CYP2D6 substrate | - | 0.8935 | 89.35% |
| CYP3A4 inhibition | - | 0.6612 | 66.12% |
| CYP2C9 inhibition | - | 0.8837 | 88.37% |
| CYP2C19 inhibition | - | 0.6265 | 62.65% |
| CYP2D6 inhibition | - | 0.9258 | 92.58% |
| CYP1A2 inhibition | + | 0.5550 | 55.50% |
| CYP2C8 inhibition | + | 0.6885 | 68.85% |
| CYP inhibitory promiscuity | - | 0.9335 | 93.35% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7351 | 73.51% |
| Eye corrosion | - | 0.9925 | 99.25% |
| Eye irritation | - | 0.6686 | 66.86% |
| Skin irritation | - | 0.6822 | 68.22% |
| Skin corrosion | - | 0.8919 | 89.19% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7640 | 76.40% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5642 | 56.42% |
| skin sensitisation | - | 0.8444 | 84.44% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.7503 | 75.03% |
| Acute Oral Toxicity (c) | III | 0.4587 | 45.87% |
| Estrogen receptor binding | + | 0.8405 | 84.05% |
| Androgen receptor binding | + | 0.8417 | 84.17% |
| Thyroid receptor binding | - | 0.5924 | 59.24% |
| Glucocorticoid receptor binding | + | 0.7562 | 75.62% |
| Aromatase binding | + | 0.5334 | 53.34% |
| PPAR gamma | + | 0.8591 | 85.91% |
| Honey bee toxicity | - | 0.9288 | 92.88% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6795 | 67.95% |
| Fish aquatic toxicity | + | 0.9963 | 99.63% |
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 | 99.32% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.34% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.67% | 98.95% |
| CHEMBL3194 | P02766 | Transthyretin | 94.42% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.81% | 94.73% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 93.44% | 95.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.29% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.72% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.29% | 89.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.54% | 92.08% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 88.52% | 94.42% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.46% | 90.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.33% | 96.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.89% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.75% | 99.23% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.55% | 89.34% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.14% | 94.45% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 83.12% | 95.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.54% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.64% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162998466 |
| LOTUS | LTS0012973 |
| wikiData | Q105152621 |