[(1R,2S,5S,6R,8R,10R,11R)-5-[(3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-10-acetyloxy-5-methylspiro[9-oxatricyclo[6.2.2.01,6]dodecane-11,2'-oxirane]-2-yl] acetate
| Internal ID | fea23e19-7072-43a2-b168-6168c46cd742 |
| Taxonomy | Organoheterocyclic compounds > Furofurans |
| IUPAC Name | [(1R,2S,5S,6R,8R,10R,11R)-5-[(3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-10-acetyloxy-5-methylspiro[9-oxatricyclo[6.2.2.01,6]dodecane-11,2'-oxirane]-2-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CCC(C2C13C(OC(C2)CC34CO4)OC(=O)C)(C)C5CC6C=COC6O5 |
| SMILES (Isomeric) | CC(=O)O[C@H]1CC[C@]([C@@H]2[C@@]13[C@H](O[C@H](C2)C[C@]34CO4)OC(=O)C)(C)[C@@H]5C[C@H]6C=CO[C@H]6O5 |
| InChI | InChI=1S/C23H30O8/c1-12(24)28-17-4-6-21(3,18-8-14-5-7-26-19(14)31-18)16-9-15-10-22(11-27-22)23(16,17)20(30-15)29-13(2)25/h5,7,14-20H,4,6,8-11H2,1-3H3/t14-,15-,16-,17+,18+,19+,20+,21+,22+,23+/m1/s1 |
| InChI Key | OGTLMHPRRNRHPI-LMMUITBASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H30O8 |
| Molecular Weight | 434.50 g/mol |
| Exact Mass | 434.19406791 g/mol |
| Topological Polar Surface Area (TPSA) | 92.80 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.45 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,5S,6R,8R,10R,11R)-5-[(3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-10-acetyloxy-5-methylspiro[9-oxatricyclo[6.2.2.01,6]dodecane-11,2'-oxirane]-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/8bb2ab70-862a-11ee-974b-ef8b8bf5b620.jpg "2D Structure of [(1R,2S,5S,6R,8R,10R,11R)-5-[(3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-10-acetyloxy-5-methylspiro[9-oxatricyclo[6.2.2.01,6]dodecane-11,2'-oxirane]-2-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9865 | 98.65% |
| Caco-2 | - | 0.6616 | 66.16% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8032 | 80.32% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8757 | 87.57% |
| OATP1B3 inhibitior | + | 0.8786 | 87.86% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.6498 | 64.98% |
| P-glycoprotein inhibitior | - | 0.4600 | 46.00% |
| P-glycoprotein substrate | - | 0.6219 | 62.19% |
| CYP3A4 substrate | + | 0.7139 | 71.39% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8641 | 86.41% |
| CYP3A4 inhibition | - | 0.7886 | 78.86% |
| CYP2C9 inhibition | - | 0.8175 | 81.75% |
| CYP2C19 inhibition | - | 0.8676 | 86.76% |
| CYP2D6 inhibition | - | 0.9273 | 92.73% |
| CYP1A2 inhibition | - | 0.8649 | 86.49% |
| CYP2C8 inhibition | + | 0.5952 | 59.52% |
| CYP inhibitory promiscuity | - | 0.8523 | 85.23% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6158 | 61.58% |
| Eye corrosion | - | 0.9803 | 98.03% |
| Eye irritation | - | 0.9007 | 90.07% |
| Skin irritation | - | 0.7022 | 70.22% |
| Skin corrosion | - | 0.9124 | 91.24% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4551 | 45.51% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8608 | 86.08% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.7747 | 77.47% |
| Acute Oral Toxicity (c) | III | 0.3820 | 38.20% |
| Estrogen receptor binding | + | 0.8968 | 89.68% |
| Androgen receptor binding | + | 0.6459 | 64.59% |
| Thyroid receptor binding | + | 0.6079 | 60.79% |
| Glucocorticoid receptor binding | + | 0.7202 | 72.02% |
| Aromatase binding | + | 0.7097 | 70.97% |
| PPAR gamma | + | 0.7758 | 77.58% |
| Honey bee toxicity | - | 0.7302 | 73.02% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.32% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.36% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.15% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.07% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.57% | 91.19% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.80% | 82.69% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.59% | 91.07% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.91% | 97.25% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.55% | 93.04% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.54% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.38% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.73% | 97.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.17% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.80% | 89.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.76% | 89.05% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.52% | 96.43% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.93% | 96.21% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.87% | 94.33% |
| CHEMBL5028 | O14672 | ADAM10 | 80.66% | 97.50% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 80.61% | 97.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162874331 |
| LOTUS | LTS0028445 |
| wikiData | Q105191847 |