2,5,9-trihydroxy-11-(2-oxoheptyl)-2-pentyl-1H-[1]benzofuro[3,2-f]isochromen-4-one
| Internal ID | f8282cc0-7863-422c-b535-aaf021255615 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans > Dibenzofurans |
| IUPAC Name | 2,5,9-trihydroxy-11-(2-oxoheptyl)-2-pentyl-1H-[1]benzofuro[3,2-f]isochromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H32O7/c1-3-5-7-9-17(28)11-16-12-18(29)13-21-23(16)25-19-15-27(32,10-8-6-4-2)34-26(31)24(19)20(30)14-22(25)33-21/h12-14,29-30,32H,3-11,15H2,1-2H3 |
| InChI Key | JFSNFQCTNOZNPB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H32O7 |
| Molecular Weight | 468.50 g/mol |
| Exact Mass | 468.21480336 g/mol |
| Topological Polar Surface Area (TPSA) | 117.00 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 5.67 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 2,5,9-trihydroxy-11-(2-oxoheptyl)-2-pentyl-1H-[1]benzofuro[3,2-f]isochromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/259-trihydroxy-11-2-oxoheptyl-2-pentyl-1h-1benzofuro32-fisochromen-4-one.jpg "2D Structure of 2,5,9-trihydroxy-11-(2-oxoheptyl)-2-pentyl-1H-[1]benzofuro[3,2-f]isochromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9623 | 96.23% |
| Caco-2 | - | 0.7541 | 75.41% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.8638 | 86.38% |
| OATP2B1 inhibitior | - | 0.7070 | 70.70% |
| OATP1B1 inhibitior | + | 0.8361 | 83.61% |
| OATP1B3 inhibitior | + | 0.8266 | 82.66% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.5808 | 58.08% |
| P-glycoprotein inhibitior | + | 0.6033 | 60.33% |
| P-glycoprotein substrate | + | 0.5086 | 50.86% |
| CYP3A4 substrate | + | 0.6405 | 64.05% |
| CYP2C9 substrate | + | 0.8180 | 81.80% |
| CYP2D6 substrate | - | 0.8637 | 86.37% |
| CYP3A4 inhibition | - | 0.5052 | 50.52% |
| CYP2C9 inhibition | - | 0.8589 | 85.89% |
| CYP2C19 inhibition | - | 0.8327 | 83.27% |
| CYP2D6 inhibition | - | 0.9163 | 91.63% |
| CYP1A2 inhibition | - | 0.7225 | 72.25% |
| CYP2C8 inhibition | + | 0.7966 | 79.66% |
| CYP inhibitory promiscuity | - | 0.9115 | 91.15% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6042 | 60.42% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.6802 | 68.02% |
| Skin irritation | - | 0.7299 | 72.99% |
| Skin corrosion | - | 0.9066 | 90.66% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3980 | 39.80% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5176 | 51.76% |
| skin sensitisation | - | 0.8976 | 89.76% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.6778 | 67.78% |
| Acute Oral Toxicity (c) | II | 0.4252 | 42.52% |
| Estrogen receptor binding | + | 0.7897 | 78.97% |
| Androgen receptor binding | + | 0.7732 | 77.32% |
| Thyroid receptor binding | - | 0.4875 | 48.75% |
| Glucocorticoid receptor binding | + | 0.7883 | 78.83% |
| Aromatase binding | + | 0.7132 | 71.32% |
| PPAR gamma | + | 0.7535 | 75.35% |
| Honey bee toxicity | - | 0.9127 | 91.27% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9954 | 99.54% |
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 | 99.83% | 91.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 99.47% | 95.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.95% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.31% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.25% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.23% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.93% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.89% | 99.23% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 88.43% | 98.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.68% | 86.33% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.50% | 89.63% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.41% | 94.73% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.97% | 93.99% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.93% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.04% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.66% | 90.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.94% | 96.21% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 80.23% | 92.08% |
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 | 163088052 |
| LOTUS | LTS0160228 |
| wikiData | Q105126979 |