5,10-Dihydro-8,9-dimethyl-4H-benzo[5,6]cyclohepta[1,2-b]furan
| Internal ID | b27d0ef1-bf30-4c9f-86d7-5aedaeca232e |
| Taxonomy | Organoheterocyclic compounds > Cycloheptafurans |
| IUPAC Name | 13,14-dimethyl-4-oxatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H16O/c1-10-3-4-12-5-6-13-7-8-16-15(13)9-14(12)11(10)2/h3-4,7-8H,5-6,9H2,1-2H3 |
| InChI Key | MNDUESJSVMCJBR-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C15H16O |
| Molecular Weight | 212.29 g/mol |
| Exact Mass | 212.120115130 g/mol |
| Topological Polar Surface Area (TPSA) | 13.10 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.59 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 5,10-Dihydro-8,9-dimethyl-4H-benzo[5,6]cyclohepta[1,2-b]furan](https://plantaedb.com/storage/docs/compounds/2023/11/1314-dimethyl-4-oxatricyclo840037tetradeca-1103751113-pentaene.jpg "2D Structure of 5,10-Dihydro-8,9-dimethyl-4H-benzo[5,6]cyclohepta[1,2-b]furan")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9967 | 99.67% |
| Caco-2 | + | 0.9286 | 92.86% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.4890 | 48.90% |
| OATP2B1 inhibitior | - | 0.8597 | 85.97% |
| OATP1B1 inhibitior | + | 0.9553 | 95.53% |
| OATP1B3 inhibitior | + | 0.9614 | 96.14% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.4699 | 46.99% |
| P-glycoprotein inhibitior | - | 0.9128 | 91.28% |
| P-glycoprotein substrate | - | 0.9239 | 92.39% |
| CYP3A4 substrate | - | 0.6085 | 60.85% |
| CYP2C9 substrate | - | 0.8037 | 80.37% |
| CYP2D6 substrate | + | 0.3723 | 37.23% |
| CYP3A4 inhibition | - | 0.9332 | 93.32% |
| CYP2C9 inhibition | - | 0.8834 | 88.34% |
| CYP2C19 inhibition | - | 0.6173 | 61.73% |
| CYP2D6 inhibition | - | 0.9077 | 90.77% |
| CYP1A2 inhibition | + | 0.6230 | 62.30% |
| CYP2C8 inhibition | - | 0.8239 | 82.39% |
| CYP inhibitory promiscuity | - | 0.7093 | 70.93% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.4768 | 47.68% |
| Eye corrosion | - | 0.9343 | 93.43% |
| Eye irritation | - | 0.7541 | 75.41% |
| Skin irritation | + | 0.4904 | 49.04% |
| Skin corrosion | - | 0.9437 | 94.37% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7248 | 72.48% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | + | 0.4863 | 48.63% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.5521 | 55.21% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.7706 | 77.06% |
| Acute Oral Toxicity (c) | III | 0.5743 | 57.43% |
| Estrogen receptor binding | - | 0.5430 | 54.30% |
| Androgen receptor binding | + | 0.6331 | 63.31% |
| Thyroid receptor binding | - | 0.6409 | 64.09% |
| Glucocorticoid receptor binding | + | 0.6750 | 67.50% |
| Aromatase binding | - | 0.4907 | 49.07% |
| PPAR gamma | - | 0.7477 | 74.77% |
| Honey bee toxicity | - | 0.9328 | 93.28% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9590 | 95.90% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.93% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.10% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.79% | 95.56% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 87.45% | 93.65% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.10% | 98.95% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 85.01% | 93.18% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.00% | 94.73% |
| CHEMBL1841 | P06241 | Tyrosine-protein kinase FYN | 82.27% | 81.29% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 82.21% | 92.51% |
| CHEMBL239 | Q07869 | Peroxisome proliferator-activated receptor alpha | 80.11% | 90.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 23425036 |
| LOTUS | LTS0188769 |
| wikiData | Q104402867 |