(1S,4R,9R,12R)-9-methyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-ene-3,10-dione
| Internal ID | 01dd6a07-b2fd-4f0a-89be-771525e3b11b |
| Taxonomy | Organoheterocyclic compounds > Furopyrans |
| IUPAC Name | (1S,4R,9R,12R)-9-methyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-ene-3,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H28O4/c1-11-14-13(20(4)9-5-8-19(2,3)10-20)7-6-12-15(14)18(23-16(11)21)24-17(12)22/h11-12,15,18H,5-10H2,1-4H3/t11-,12-,15-,18-,20+/m1/s1 |
| InChI Key | CITWWGQNJPHWFE-PBVDNIBUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H28O4 |
| Molecular Weight | 332.40 g/mol |
| Exact Mass | 332.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 3.99 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1S,4R,9R,12R)-9-methyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-ene-3,10-dione](https://plantaedb.com/storage/docs/compounds/2023/11/42e80c00-7f32-11ee-beef-a98f9794a3b6.jpg "2D Structure of (1S,4R,9R,12R)-9-methyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-ene-3,10-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9927 | 99.27% |
| Caco-2 | + | 0.7834 | 78.34% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7837 | 78.37% |
| OATP2B1 inhibitior | - | 0.8603 | 86.03% |
| OATP1B1 inhibitior | + | 0.8705 | 87.05% |
| OATP1B3 inhibitior | + | 0.8851 | 88.51% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.8742 | 87.42% |
| P-glycoprotein inhibitior | - | 0.5210 | 52.10% |
| P-glycoprotein substrate | - | 0.7722 | 77.22% |
| CYP3A4 substrate | + | 0.6237 | 62.37% |
| CYP2C9 substrate | - | 0.8008 | 80.08% |
| CYP2D6 substrate | - | 0.8513 | 85.13% |
| CYP3A4 inhibition | - | 0.7009 | 70.09% |
| CYP2C9 inhibition | - | 0.7876 | 78.76% |
| CYP2C19 inhibition | - | 0.8603 | 86.03% |
| CYP2D6 inhibition | - | 0.9368 | 93.68% |
| CYP1A2 inhibition | - | 0.6891 | 68.91% |
| CYP2C8 inhibition | - | 0.8322 | 83.22% |
| CYP inhibitory promiscuity | - | 0.8493 | 84.93% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5075 | 50.75% |
| Eye corrosion | - | 0.9789 | 97.89% |
| Eye irritation | - | 0.7161 | 71.61% |
| Skin irritation | - | 0.5712 | 57.12% |
| Skin corrosion | - | 0.8670 | 86.70% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4267 | 42.67% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7247 | 72.47% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.7126 | 71.26% |
| Acute Oral Toxicity (c) | III | 0.4947 | 49.47% |
| Estrogen receptor binding | + | 0.6423 | 64.23% |
| Androgen receptor binding | + | 0.7719 | 77.19% |
| Thyroid receptor binding | + | 0.6858 | 68.58% |
| Glucocorticoid receptor binding | + | 0.7306 | 73.06% |
| Aromatase binding | - | 0.6922 | 69.22% |
| PPAR gamma | + | 0.5321 | 53.21% |
| Honey bee toxicity | - | 0.8648 | 86.48% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.54% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.14% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.03% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.17% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.44% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.61% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.13% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.86% | 92.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.21% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.00% | 89.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 82.27% | 99.18% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.10% | 97.05% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.02% | 96.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.27% | 93.04% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.86% | 98.95% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 80.59% | 99.29% |
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 | 163045430 |
| LOTUS | LTS0089616 |
| wikiData | Q104960299 |