(3R,3aR,7S,8aS)-3,7-dimethyl-2-oxo-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-6-carboxylic acid
| Internal ID | 1096f909-1773-4250-be93-167f9921d453 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | (3R,3aR,7S,8aS)-3,7-dimethyl-2-oxo-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-6-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H16O4/c1-6-5-10-9(7(2)12(15)16-10)4-3-8(6)11(13)14/h3,6-7,9-10H,4-5H2,1-2H3,(H,13,14)/t6-,7+,9+,10-/m0/s1 |
| InChI Key | APKHNFGELYOESS-WDQPUEAGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H16O4 |
| Molecular Weight | 224.25 g/mol |
| Exact Mass | 224.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.60 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (3R,3aR,7S,8aS)-3,7-dimethyl-2-oxo-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-6-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/3r3ar7s8as-37-dimethyl-2-oxo-33a4788a-hexahydrocycloheptabfuran-6-carboxylic-acid.jpg "2D Structure of (3R,3aR,7S,8aS)-3,7-dimethyl-2-oxo-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-6-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9837 | 98.37% |
| Caco-2 | + | 0.7744 | 77.44% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6498 | 64.98% |
| OATP2B1 inhibitior | - | 0.8534 | 85.34% |
| OATP1B1 inhibitior | + | 0.9384 | 93.84% |
| OATP1B3 inhibitior | + | 0.9504 | 95.04% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9638 | 96.38% |
| P-glycoprotein inhibitior | - | 0.9711 | 97.11% |
| P-glycoprotein substrate | - | 0.8547 | 85.47% |
| CYP3A4 substrate | - | 0.5776 | 57.76% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.9114 | 91.14% |
| CYP3A4 inhibition | - | 0.8177 | 81.77% |
| CYP2C9 inhibition | - | 0.8916 | 89.16% |
| CYP2C19 inhibition | - | 0.8794 | 87.94% |
| CYP2D6 inhibition | - | 0.9371 | 93.71% |
| CYP1A2 inhibition | - | 0.5184 | 51.84% |
| CYP2C8 inhibition | - | 0.9476 | 94.76% |
| CYP inhibitory promiscuity | - | 0.9420 | 94.20% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9517 | 95.17% |
| Carcinogenicity (trinary) | Non-required | 0.5932 | 59.32% |
| Eye corrosion | - | 0.9692 | 96.92% |
| Eye irritation | + | 0.5315 | 53.15% |
| Skin irritation | - | 0.5340 | 53.40% |
| Skin corrosion | - | 0.9073 | 90.73% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6145 | 61.45% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.7838 | 78.38% |
| skin sensitisation | - | 0.7220 | 72.20% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.5536 | 55.36% |
| Acute Oral Toxicity (c) | II | 0.4905 | 49.05% |
| Estrogen receptor binding | - | 0.6520 | 65.20% |
| Androgen receptor binding | - | 0.6652 | 66.52% |
| Thyroid receptor binding | - | 0.8261 | 82.61% |
| Glucocorticoid receptor binding | - | 0.8751 | 87.51% |
| Aromatase binding | - | 0.8702 | 87.02% |
| PPAR gamma | - | 0.8325 | 83.25% |
| Honey bee toxicity | - | 0.9097 | 90.97% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.9912 | 99.12% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.27% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.92% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.86% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.86% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.92% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.28% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 122182501 |
| LOTUS | LTS0183818 |
| wikiData | Q104916370 |