2-(2,6-dimethylhepta-1,5-dienyl)-5-hydroxy-3a-methyl-3,5,6,7,9,9a-hexahydro-2H-furo[3,2-b]chromen-8-one
| Internal ID | 1887a77c-029d-48d8-af0f-92d4cd6ab060 |
| Taxonomy | Organoheterocyclic compounds > Furopyrans |
| IUPAC Name | 2-(2,6-dimethylhepta-1,5-dienyl)-5-hydroxy-3a-methyl-3,5,6,7,9,9a-hexahydro-2H-furo[3,2-b]chromen-8-one |
| SMILES (Canonical) | CC(=CCCC(=CC1CC2(C(O1)CC3=C(O2)C(CCC3=O)O)C)C)C |
| SMILES (Isomeric) | CC(=CCCC(=CC1CC2(C(O1)CC3=C(O2)C(CCC3=O)O)C)C)C |
| InChI | InChI=1S/C21H30O4/c1-13(2)6-5-7-14(3)10-15-12-21(4)19(24-15)11-16-17(22)8-9-18(23)20(16)25-21/h6,10,15,18-19,23H,5,7-9,11-12H2,1-4H3 |
| InChI Key | QCNXEAUXCVROLM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O4 |
| Molecular Weight | 346.50 g/mol |
| Exact Mass | 346.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.99 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 2-(2,6-dimethylhepta-1,5-dienyl)-5-hydroxy-3a-methyl-3,5,6,7,9,9a-hexahydro-2H-furo[3,2-b]chromen-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/4afbc2d0-85c0-11ee-aec4-e7f8a57205ee.jpg "2D Structure of 2-(2,6-dimethylhepta-1,5-dienyl)-5-hydroxy-3a-methyl-3,5,6,7,9,9a-hexahydro-2H-furo[3,2-b]chromen-8-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9934 | 99.34% |
| Caco-2 | + | 0.6715 | 67.15% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8005 | 80.05% |
| OATP2B1 inhibitior | - | 0.8607 | 86.07% |
| OATP1B1 inhibitior | + | 0.8919 | 89.19% |
| OATP1B3 inhibitior | + | 0.8955 | 89.55% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6064 | 60.64% |
| BSEP inhibitior | + | 0.6739 | 67.39% |
| P-glycoprotein inhibitior | - | 0.5413 | 54.13% |
| P-glycoprotein substrate | - | 0.7520 | 75.20% |
| CYP3A4 substrate | + | 0.6245 | 62.45% |
| CYP2C9 substrate | - | 0.7887 | 78.87% |
| CYP2D6 substrate | - | 0.8533 | 85.33% |
| CYP3A4 inhibition | - | 0.7986 | 79.86% |
| CYP2C9 inhibition | - | 0.8436 | 84.36% |
| CYP2C19 inhibition | - | 0.8174 | 81.74% |
| CYP2D6 inhibition | - | 0.9286 | 92.86% |
| CYP1A2 inhibition | - | 0.8425 | 84.25% |
| CYP2C8 inhibition | - | 0.7366 | 73.66% |
| CYP inhibitory promiscuity | - | 0.9030 | 90.30% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5438 | 54.38% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.8953 | 89.53% |
| Skin irritation | + | 0.5276 | 52.76% |
| Skin corrosion | - | 0.9274 | 92.74% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.6282 | 62.82% |
| skin sensitisation | - | 0.7892 | 78.92% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.6486 | 64.86% |
| Acute Oral Toxicity (c) | III | 0.5323 | 53.23% |
| Estrogen receptor binding | + | 0.5326 | 53.26% |
| Androgen receptor binding | + | 0.5391 | 53.91% |
| Thyroid receptor binding | + | 0.5202 | 52.02% |
| Glucocorticoid receptor binding | + | 0.6193 | 61.93% |
| Aromatase binding | - | 0.5480 | 54.80% |
| PPAR gamma | + | 0.6255 | 62.55% |
| Honey bee toxicity | - | 0.7550 | 75.50% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9467 | 94.67% |
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 | 98.36% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.91% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.46% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.94% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.45% | 90.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.46% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.08% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.56% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.39% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.47% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.27% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.95% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.62% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.01% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162982140 |
| LOTUS | LTS0217914 |
| wikiData | Q104195683 |