(3R,3aR,7S,8aS)-3,7-dimethyl-3a,7,8,8a-tetrahydro-3H-cyclohepta[b]furan-2,6-dione
| Internal ID | 0f728312-70d4-4972-8b08-d659c3d402da |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | (3R,3aR,7S,8aS)-3,7-dimethyl-3a,7,8,8a-tetrahydro-3H-cyclohepta[b]furan-2,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H14O3/c1-6-5-10-8(3-4-9(6)12)7(2)11(13)14-10/h3-4,6-8,10H,5H2,1-2H3/t6-,7+,8+,10-/m0/s1 |
| InChI Key | MOWVWDROAUDHNC-WHQQTDPMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H14O3 |
| Molecular Weight | 194.23 g/mol |
| Exact Mass | 194.094294304 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.33 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (3R,3aR,7S,8aS)-3,7-dimethyl-3a,7,8,8a-tetrahydro-3H-cyclohepta[b]furan-2,6-dione](https://plantaedb.com/storage/docs/compounds/2023/11/norxanthantolide-b.jpg "2D Structure of (3R,3aR,7S,8aS)-3,7-dimethyl-3a,7,8,8a-tetrahydro-3H-cyclohepta[b]furan-2,6-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9941 | 99.41% |
| Caco-2 | + | 0.8002 | 80.02% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5159 | 51.59% |
| OATP2B1 inhibitior | - | 0.8576 | 85.76% |
| OATP1B1 inhibitior | + | 0.9284 | 92.84% |
| OATP1B3 inhibitior | + | 0.9572 | 95.72% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9456 | 94.56% |
| P-glycoprotein inhibitior | - | 0.9743 | 97.43% |
| P-glycoprotein substrate | - | 0.8462 | 84.62% |
| CYP3A4 substrate | - | 0.5359 | 53.59% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9004 | 90.04% |
| CYP3A4 inhibition | - | 0.9502 | 95.02% |
| CYP2C9 inhibition | - | 0.9417 | 94.17% |
| CYP2C19 inhibition | - | 0.9201 | 92.01% |
| CYP2D6 inhibition | - | 0.9622 | 96.22% |
| CYP1A2 inhibition | - | 0.7309 | 73.09% |
| CYP2C8 inhibition | - | 0.9780 | 97.80% |
| CYP inhibitory promiscuity | - | 0.9395 | 93.95% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9360 | 93.60% |
| Carcinogenicity (trinary) | Non-required | 0.5177 | 51.77% |
| Eye corrosion | - | 0.7828 | 78.28% |
| Eye irritation | + | 0.7469 | 74.69% |
| Skin irritation | - | 0.5241 | 52.41% |
| Skin corrosion | - | 0.7129 | 71.29% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5099 | 50.99% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.8875 | 88.75% |
| skin sensitisation | + | 0.5539 | 55.39% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.7031 | 70.31% |
| Acute Oral Toxicity (c) | III | 0.4833 | 48.33% |
| Estrogen receptor binding | - | 0.6225 | 62.25% |
| Androgen receptor binding | - | 0.5664 | 56.64% |
| Thyroid receptor binding | - | 0.7847 | 78.47% |
| Glucocorticoid receptor binding | - | 0.8127 | 81.27% |
| Aromatase binding | - | 0.8798 | 87.98% |
| PPAR gamma | - | 0.9100 | 91.00% |
| Honey bee toxicity | - | 0.8738 | 87.38% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.8836 | 88.36% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.90% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.97% | 95.56% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 84.59% | 86.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.37% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.59% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.19% | 96.09% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.94% | 94.80% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.62% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 122182499 |
| LOTUS | LTS0038619 |
| wikiData | Q105169214 |