[(2S,3R,3aR,6aR)-3-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate
| Internal ID | e7d95d20-992d-4120-abed-19164b378a76 |
| Taxonomy | Organoheterocyclic compounds > Furofurans |
| IUPAC Name | [(2S,3R,3aR,6aR)-3-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H32O5/c1-12(15-7-8-16-21(3,4)9-6-10-22(15,16)5)18-14-11-17(24)26-19(14)27-20(18)25-13(2)23/h14-16,18-20H,1,6-11H2,2-5H3/t14-,15-,16+,18+,19+,20-,22-/m1/s1 |
| InChI Key | RNRGYNNIISFTDF-ZUXLAXRFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H32O5 |
| Molecular Weight | 376.50 g/mol |
| Exact Mass | 376.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 4.21 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,3aR,6aR)-3-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/ed9e7c60-84f6-11ee-bb05-1d97dd178d61.jpg "2D Structure of [(2S,3R,3aR,6aR)-3-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9892 | 98.92% |
| Caco-2 | - | 0.5905 | 59.05% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6898 | 68.98% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7972 | 79.72% |
| OATP1B3 inhibitior | - | 0.5125 | 51.25% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.5596 | 55.96% |
| P-glycoprotein inhibitior | - | 0.5070 | 50.70% |
| P-glycoprotein substrate | - | 0.7554 | 75.54% |
| CYP3A4 substrate | + | 0.6907 | 69.07% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8690 | 86.90% |
| CYP3A4 inhibition | - | 0.6682 | 66.82% |
| CYP2C9 inhibition | - | 0.8241 | 82.41% |
| CYP2C19 inhibition | - | 0.7899 | 78.99% |
| CYP2D6 inhibition | - | 0.9470 | 94.70% |
| CYP1A2 inhibition | - | 0.5716 | 57.16% |
| CYP2C8 inhibition | + | 0.4801 | 48.01% |
| CYP inhibitory promiscuity | - | 0.9217 | 92.17% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5880 | 58.80% |
| Eye corrosion | - | 0.9689 | 96.89% |
| Eye irritation | - | 0.7541 | 75.41% |
| Skin irritation | - | 0.5204 | 52.04% |
| Skin corrosion | - | 0.8531 | 85.31% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4857 | 48.57% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5834 | 58.34% |
| skin sensitisation | - | 0.6582 | 65.82% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.7140 | 71.40% |
| Acute Oral Toxicity (c) | III | 0.5816 | 58.16% |
| Estrogen receptor binding | + | 0.7730 | 77.30% |
| Androgen receptor binding | + | 0.6222 | 62.22% |
| Thyroid receptor binding | + | 0.5671 | 56.71% |
| Glucocorticoid receptor binding | + | 0.8123 | 81.23% |
| Aromatase binding | + | 0.5540 | 55.40% |
| PPAR gamma | + | 0.7359 | 73.59% |
| Honey bee toxicity | - | 0.8002 | 80.02% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5250 | 52.50% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.75% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.97% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.73% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.82% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.60% | 91.19% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.39% | 96.09% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.94% | 95.71% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.07% | 93.04% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.99% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.58% | 100.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.93% | 97.05% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.15% | 93.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.82% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.56% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.44% | 82.69% |
| CHEMBL5028 | O14672 | ADAM10 | 82.41% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.81% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.79% | 92.94% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.28% | 97.79% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.07% | 97.14% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.80% | 92.50% |
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 | 162874438 |
| LOTUS | LTS0170076 |
| wikiData | Q105241788 |