Benzyl 1-heptyl-3-hydroxy-7-methoxy-9-methyldibenzofuran-2-carboxylate
| Internal ID | 9b8028e7-a72b-48ff-a744-deed93a395c2 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans > Dibenzofurans |
| IUPAC Name | benzyl 1-heptyl-3-hydroxy-7-methoxy-9-methyldibenzofuran-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H32O5/c1-4-5-6-7-11-14-22-27(29(31)33-18-20-12-9-8-10-13-20)23(30)17-25-28(22)26-19(2)15-21(32-3)16-24(26)34-25/h8-10,12-13,15-17,30H,4-7,11,14,18H2,1-3H3 |
| InChI Key | FUHATRIHQIJSAY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H32O5 |
| Molecular Weight | 460.60 g/mol |
| Exact Mass | 460.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 68.90 Ų |
| XlogP | 9.00 |
| Atomic LogP (AlogP) | 7.48 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9878 | 98.78% |
| Caco-2 | - | 0.5131 | 51.31% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7082 | 70.82% |
| OATP2B1 inhibitior | - | 0.8595 | 85.95% |
| OATP1B1 inhibitior | + | 0.8540 | 85.40% |
| OATP1B3 inhibitior | + | 0.9281 | 92.81% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9809 | 98.09% |
| P-glycoprotein inhibitior | + | 0.9579 | 95.79% |
| P-glycoprotein substrate | - | 0.6156 | 61.56% |
| CYP3A4 substrate | + | 0.6374 | 63.74% |
| CYP2C9 substrate | - | 0.5655 | 56.55% |
| CYP2D6 substrate | - | 0.8416 | 84.16% |
| CYP3A4 inhibition | + | 0.6279 | 62.79% |
| CYP2C9 inhibition | + | 0.7728 | 77.28% |
| CYP2C19 inhibition | + | 0.7728 | 77.28% |
| CYP2D6 inhibition | - | 0.8628 | 86.28% |
| CYP1A2 inhibition | + | 0.8002 | 80.02% |
| CYP2C8 inhibition | + | 0.8923 | 89.23% |
| CYP inhibitory promiscuity | + | 0.7017 | 70.17% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6675 | 66.75% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.8538 | 85.38% |
| Skin irritation | - | 0.8121 | 81.21% |
| Skin corrosion | - | 0.9569 | 95.69% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8487 | 84.87% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.6823 | 68.23% |
| skin sensitisation | - | 0.8810 | 88.10% |
| Respiratory toxicity | - | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.8868 | 88.68% |
| Acute Oral Toxicity (c) | II | 0.3226 | 32.26% |
| Estrogen receptor binding | + | 0.8801 | 88.01% |
| Androgen receptor binding | + | 0.8793 | 87.93% |
| Thyroid receptor binding | + | 0.5756 | 57.56% |
| Glucocorticoid receptor binding | + | 0.8906 | 89.06% |
| Aromatase binding | + | 0.6474 | 64.74% |
| PPAR gamma | + | 0.8072 | 80.72% |
| Honey bee toxicity | - | 0.8851 | 88.51% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.7550 | 75.50% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 99.80% | 89.76% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.41% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 98.41% | 92.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.02% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.10% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.98% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.86% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.39% | 96.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.01% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.93% | 95.50% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 90.27% | 91.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.69% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.51% | 94.00% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 84.41% | 92.67% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.58% | 93.65% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.97% | 93.99% |
| CHEMBL3891 | P07384 | Calpain 1 | 81.95% | 93.04% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 81.04% | 86.67% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.84% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.60% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.11% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163089846 |
| LOTUS | LTS0032029 |
| wikiData | Q105001702 |