(1R,5R,7R,10R,11S)-10-hydroxy-11-methyl-4-methylidene-3,6-dioxatricyclo[5.3.1.01,5]undecane-2,9-dione
| Internal ID | 9548b4ee-af16-44fc-87be-34109d4e75a5 |
| Taxonomy | Organoheterocyclic compounds > Furofurans |
| IUPAC Name | (1R,5R,7R,10R,11S)-10-hydroxy-11-methyl-4-methylidene-3,6-dioxatricyclo[5.3.1.01,5]undecane-2,9-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H12O5/c1-4-7-3-6(12)8(13)11(4)9(16-7)5(2)15-10(11)14/h4,7-9,13H,2-3H2,1H3/t4-,7-,8+,9+,11-/m1/s1 |
| InChI Key | OVBNBTYAVURRMB-MZTPCJLUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H12O5 |
| Molecular Weight | 224.21 g/mol |
| Exact Mass | 224.06847348 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | -0.22 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1R,5R,7R,10R,11S)-10-hydroxy-11-methyl-4-methylidene-3,6-dioxatricyclo[5.3.1.01,5]undecane-2,9-dione](https://plantaedb.com/storage/docs/compounds/2023/11/97609060-8348-11ee-b4ca-59d5d3c3632f.jpg "2D Structure of (1R,5R,7R,10R,11S)-10-hydroxy-11-methyl-4-methylidene-3,6-dioxatricyclo[5.3.1.01,5]undecane-2,9-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9876 | 98.76% |
| Caco-2 | - | 0.8241 | 82.41% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7022 | 70.22% |
| OATP2B1 inhibitior | - | 0.8560 | 85.60% |
| OATP1B1 inhibitior | + | 0.9070 | 90.70% |
| OATP1B3 inhibitior | + | 0.9240 | 92.40% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9629 | 96.29% |
| P-glycoprotein inhibitior | - | 0.8967 | 89.67% |
| P-glycoprotein substrate | - | 0.9006 | 90.06% |
| CYP3A4 substrate | + | 0.5213 | 52.13% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8404 | 84.04% |
| CYP3A4 inhibition | - | 0.8365 | 83.65% |
| CYP2C9 inhibition | - | 0.9483 | 94.83% |
| CYP2C19 inhibition | - | 0.9135 | 91.35% |
| CYP2D6 inhibition | - | 0.9596 | 95.96% |
| CYP1A2 inhibition | - | 0.8919 | 89.19% |
| CYP2C8 inhibition | - | 0.9465 | 94.65% |
| CYP inhibitory promiscuity | - | 0.9739 | 97.39% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5011 | 50.11% |
| Eye corrosion | - | 0.9515 | 95.15% |
| Eye irritation | - | 0.5168 | 51.68% |
| Skin irritation | - | 0.5189 | 51.89% |
| Skin corrosion | - | 0.7155 | 71.55% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8228 | 82.28% |
| Micronuclear | - | 0.5841 | 58.41% |
| Hepatotoxicity | + | 0.6658 | 66.58% |
| skin sensitisation | - | 0.6834 | 68.34% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.7775 | 77.75% |
| Acute Oral Toxicity (c) | III | 0.4424 | 44.24% |
| Estrogen receptor binding | + | 0.6179 | 61.79% |
| Androgen receptor binding | + | 0.5743 | 57.43% |
| Thyroid receptor binding | - | 0.6895 | 68.95% |
| Glucocorticoid receptor binding | - | 0.7196 | 71.96% |
| Aromatase binding | - | 0.7625 | 76.25% |
| PPAR gamma | - | 0.6837 | 68.37% |
| Honey bee toxicity | - | 0.8814 | 88.14% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9388 | 93.88% |
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 | 93.10% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.44% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.60% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.05% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.14% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.77% | 90.71% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 83.29% | 86.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.00% | 89.00% |
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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| PubChem | 163033657 |
| LOTUS | LTS0198788 |
| wikiData | Q105200592 |