(3aR,7S,8aS)-7-methyl-3-methylidene-2-oxo-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-6-carbaldehyde
| Internal ID | 3b0c6860-fb65-4b99-bc4e-5aa7703a633d |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | (3aR,7S,8aS)-7-methyl-3-methylidene-2-oxo-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-6-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H14O3/c1-7-5-11-10(4-3-9(7)6-13)8(2)12(14)15-11/h3,6-7,10-11H,2,4-5H2,1H3/t7-,10+,11-/m0/s1 |
| InChI Key | BUGXCAHSFQQFOX-XROYCOCOSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C12H14O3 |
| Molecular Weight | 206.24 g/mol |
| Exact Mass | 206.094294304 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.64 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (3aR,7S,8aS)-7-methyl-3-methylidene-2-oxo-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-6-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/norxanthantolide-f.jpg "2D Structure of (3aR,7S,8aS)-7-methyl-3-methylidene-2-oxo-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-6-carbaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9955 | 99.55% |
| Caco-2 | + | 0.7031 | 70.31% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5670 | 56.70% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.8624 | 86.24% |
| OATP1B3 inhibitior | + | 0.9419 | 94.19% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.9410 | 94.10% |
| P-glycoprotein inhibitior | - | 0.9396 | 93.96% |
| P-glycoprotein substrate | - | 0.8775 | 87.75% |
| CYP3A4 substrate | + | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.6108 | 61.08% |
| CYP2D6 substrate | - | 0.8765 | 87.65% |
| CYP3A4 inhibition | - | 0.9048 | 90.48% |
| CYP2C9 inhibition | - | 0.8946 | 89.46% |
| CYP2C19 inhibition | - | 0.7453 | 74.53% |
| CYP2D6 inhibition | - | 0.9539 | 95.39% |
| CYP1A2 inhibition | - | 0.5280 | 52.80% |
| CYP2C8 inhibition | - | 0.8022 | 80.22% |
| CYP inhibitory promiscuity | - | 0.8887 | 88.87% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9160 | 91.60% |
| Carcinogenicity (trinary) | Non-required | 0.5529 | 55.29% |
| Eye corrosion | - | 0.8689 | 86.89% |
| Eye irritation | + | 0.8648 | 86.48% |
| Skin irritation | - | 0.5580 | 55.80% |
| Skin corrosion | - | 0.8863 | 88.63% |
| Ames mutagenesis | - | 0.7354 | 73.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4401 | 44.01% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.7500 | 75.00% |
| skin sensitisation | + | 0.5000 | 50.00% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.7623 | 76.23% |
| Acute Oral Toxicity (c) | III | 0.5446 | 54.46% |
| Estrogen receptor binding | - | 0.5789 | 57.89% |
| Androgen receptor binding | - | 0.6898 | 68.98% |
| Thyroid receptor binding | - | 0.7161 | 71.61% |
| Glucocorticoid receptor binding | - | 0.6371 | 63.71% |
| Aromatase binding | - | 0.7259 | 72.59% |
| PPAR gamma | - | 0.6139 | 61.39% |
| Honey bee toxicity | - | 0.7958 | 79.58% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9914 | 99.14% |
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 | 94.82% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.59% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.09% | 91.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.06% | 93.40% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.03% | 97.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.92% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.11% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.04% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 122182503 |
| LOTUS | LTS0239082 |
| wikiData | Q104946091 |