Echinofuran
| Internal ID | fd27f89e-1872-48c8-8a6e-f781489f08fd |
| Taxonomy | Organoheterocyclic compounds > Cycloheptafurans |
| IUPAC Name | (8aS)-1,5-dimethyl-8-methylidene-6,7,8a,9-tetrahydro-4H-azuleno[6,5-b]furan |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H18O/c1-9-4-5-12-10(2)6-15-14(7-13(9)12)11(3)8-16-15/h8,13H,1,4-7H2,2-3H3/t13-/m0/s1 |
| InChI Key | SWKHLQBXHZYJOP-ZDUSSCGKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H18O |
| Molecular Weight | 214.30 g/mol |
| Exact Mass | 214.135765193 g/mol |
| Topological Polar Surface Area (TPSA) | 13.10 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.97 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| CHEMBL478929 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9957 | 99.57% |
| Caco-2 | + | 0.7765 | 77.65% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.3894 | 38.94% |
| OATP2B1 inhibitior | - | 0.8485 | 84.85% |
| OATP1B1 inhibitior | + | 0.9191 | 91.91% |
| OATP1B3 inhibitior | + | 0.9519 | 95.19% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.7826 | 78.26% |
| P-glycoprotein inhibitior | - | 0.8432 | 84.32% |
| P-glycoprotein substrate | - | 0.8920 | 89.20% |
| CYP3A4 substrate | - | 0.5414 | 54.14% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6565 | 65.65% |
| CYP3A4 inhibition | - | 0.8991 | 89.91% |
| CYP2C9 inhibition | - | 0.7452 | 74.52% |
| CYP2C19 inhibition | + | 0.5334 | 53.34% |
| CYP2D6 inhibition | - | 0.8647 | 86.47% |
| CYP1A2 inhibition | + | 0.7530 | 75.30% |
| CYP2C8 inhibition | - | 0.7272 | 72.72% |
| CYP inhibitory promiscuity | - | 0.5977 | 59.77% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.4925 | 49.25% |
| Eye corrosion | - | 0.9191 | 91.91% |
| Eye irritation | - | 0.6822 | 68.22% |
| Skin irritation | - | 0.5814 | 58.14% |
| Skin corrosion | - | 0.9490 | 94.90% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4337 | 43.37% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.7250 | 72.50% |
| skin sensitisation | + | 0.6050 | 60.50% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.7069 | 70.69% |
| Acute Oral Toxicity (c) | III | 0.7162 | 71.62% |
| Estrogen receptor binding | - | 0.8998 | 89.98% |
| Androgen receptor binding | - | 0.5054 | 50.54% |
| Thyroid receptor binding | - | 0.6814 | 68.14% |
| Glucocorticoid receptor binding | - | 0.8035 | 80.35% |
| Aromatase binding | - | 0.7167 | 71.67% |
| PPAR gamma | - | 0.5067 | 50.67% |
| Honey bee toxicity | - | 0.8673 | 86.73% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9848 | 98.48% |
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 | 93.72% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.59% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.78% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.66% | 98.95% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 83.15% | 86.00% |
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 | 10353201 |
| LOTUS | LTS0154483 |
| wikiData | Q105262724 |