(1R,3R,3aE,6E,9R,10aR)-1,3-dimethoxy-7-methyl-9-[(2R)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan
| Internal ID | 7fbf52dd-60aa-4aaa-b71f-a2cef901519e |
| Taxonomy | Organoheterocyclic compounds > Tetrahydrofurans |
| IUPAC Name | (1R,3R,3aE,6E,9R,10aR)-1,3-dimethoxy-7-methyl-9-[(2R)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan |
| SMILES (Canonical) | CC1=CCC=C2C(CC(C1)C(C)CCC=C(C)C)C(OC2OC)OC |
| SMILES (Isomeric) | C/C/1=C\C/C=C/2\[C@@H](C[C@H](C1)[C@H](C)CCC=C(C)C)[C@@H](O[C@H]2OC)OC |
| InChI | InChI=1S/C22H36O3/c1-15(2)9-7-11-17(4)18-13-16(3)10-8-12-19-20(14-18)22(24-6)25-21(19)23-5/h9-10,12,17-18,20-22H,7-8,11,13-14H2,1-6H3/b16-10+,19-12+/t17-,18+,20-,21-,22-/m1/s1 |
| InChI Key | ZGRUAOBBKAMJBH-FSJYKLDCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H36O3 |
| Molecular Weight | 348.50 g/mol |
| Exact Mass | 348.26644501 g/mol |
| Topological Polar Surface Area (TPSA) | 27.70 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 5.63 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (1R,3R,3aE,6E,9R,10aR)-1,3-dimethoxy-7-methyl-9-[(2R)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan](https://plantaedb.com/storage/docs/compounds/2023/11/5d612370-83b1-11ee-a7cb-851dbb1b6818.jpg "2D Structure of (1R,3R,3aE,6E,9R,10aR)-1,3-dimethoxy-7-methyl-9-[(2R)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9939 | 99.39% |
| Caco-2 | + | 0.9304 | 93.04% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.3902 | 39.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8859 | 88.59% |
| OATP1B3 inhibitior | + | 0.9349 | 93.49% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.7568 | 75.68% |
| P-glycoprotein inhibitior | + | 0.6237 | 62.37% |
| P-glycoprotein substrate | - | 0.6199 | 61.99% |
| CYP3A4 substrate | + | 0.5900 | 59.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7635 | 76.35% |
| CYP3A4 inhibition | - | 0.8354 | 83.54% |
| CYP2C9 inhibition | - | 0.6866 | 68.66% |
| CYP2C19 inhibition | - | 0.6304 | 63.04% |
| CYP2D6 inhibition | - | 0.8786 | 87.86% |
| CYP1A2 inhibition | + | 0.5336 | 53.36% |
| CYP2C8 inhibition | - | 0.6921 | 69.21% |
| CYP inhibitory promiscuity | - | 0.6884 | 68.84% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6089 | 60.89% |
| Eye corrosion | - | 0.8849 | 88.49% |
| Eye irritation | - | 0.9257 | 92.57% |
| Skin irritation | - | 0.6790 | 67.90% |
| Skin corrosion | - | 0.9586 | 95.86% |
| Ames mutagenesis | - | 0.5454 | 54.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8785 | 87.85% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.6177 | 61.77% |
| skin sensitisation | - | 0.6518 | 65.18% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5622 | 56.22% |
| Acute Oral Toxicity (c) | III | 0.6741 | 67.41% |
| Estrogen receptor binding | - | 0.5683 | 56.83% |
| Androgen receptor binding | + | 0.5967 | 59.67% |
| Thyroid receptor binding | - | 0.5324 | 53.24% |
| Glucocorticoid receptor binding | + | 0.5768 | 57.68% |
| Aromatase binding | - | 0.7590 | 75.90% |
| PPAR gamma | - | 0.5759 | 57.59% |
| Honey bee toxicity | - | 0.7188 | 71.88% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9831 | 98.31% |
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 |
|---|---|---|---|---|
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.11% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.93% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.14% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.57% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.29% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.59% | 98.95% |
| CHEMBL240 | Q12809 | HERG | 88.07% | 89.76% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.80% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.05% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.63% | 93.56% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.62% | 91.24% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 80.58% | 95.58% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.44% | 97.21% |
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 | 162914923 |
| LOTUS | LTS0048321 |
| wikiData | Q105375394 |