(3S,3aS,5aR,9aS,9bS)-3,5a-dimethyl-9-methylene-3a,5,5a,9,9a,9b-hexahydronaphtho[1,2-b]furan-2,6(3H,4H)-dione
| Internal ID | 66c2e2f8-09a4-4a20-9e91-b208e071b0b6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | (3R,3aS,5aR,9aS,9bS)-3,5a-dimethyl-9-methylidene-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H18O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h4-5,9-10,12-13H,1,6-7H2,2-3H3/t9-,10+,12-,13+,15+/m1/s1 |
| InChI Key | POALEKYBFVPYJR-OLNSGIQNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H18O3 |
| Molecular Weight | 246.30 g/mol |
| Exact Mass | 246.125594432 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.28 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| InChI=1/C15H18O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h4-5,9-10,12-13H,1,6-7H2,2-3H3/t9-,10-,12+,13-,15-/m0/s |
| naphtho[1,2-b]furan-2,6(3H,4H)-dione, 3a,5,5a,9,9a,9b-hexahydro-3,5a-dimethyl-9-methylene-, (3S,3aS,5aR,9aS,9bS)- |
![2D Structure of (3S,3aS,5aR,9aS,9bS)-3,5a-dimethyl-9-methylene-3a,5,5a,9,9a,9b-hexahydronaphtho[1,2-b]furan-2,6(3H,4H)-dione](https://plantaedb.com/storage/docs/compounds/2023/11/7614b070-8627-11ee-b581-dda86724a83c.jpg "2D Structure of (3S,3aS,5aR,9aS,9bS)-3,5a-dimethyl-9-methylene-3a,5,5a,9,9a,9b-hexahydronaphtho[1,2-b]furan-2,6(3H,4H)-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9961 | 99.61% |
| Caco-2 | + | 0.6032 | 60.32% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6050 | 60.50% |
| OATP2B1 inhibitior | - | 0.8593 | 85.93% |
| OATP1B1 inhibitior | + | 0.9143 | 91.43% |
| OATP1B3 inhibitior | + | 0.9041 | 90.41% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.9568 | 95.68% |
| P-glycoprotein inhibitior | - | 0.9166 | 91.66% |
| P-glycoprotein substrate | - | 0.8341 | 83.41% |
| CYP3A4 substrate | + | 0.5870 | 58.70% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8965 | 89.65% |
| CYP3A4 inhibition | - | 0.6262 | 62.62% |
| CYP2C9 inhibition | - | 0.9118 | 91.18% |
| CYP2C19 inhibition | - | 0.8056 | 80.56% |
| CYP2D6 inhibition | - | 0.9039 | 90.39% |
| CYP1A2 inhibition | + | 0.8515 | 85.15% |
| CYP2C8 inhibition | - | 0.8864 | 88.64% |
| CYP inhibitory promiscuity | - | 0.6636 | 66.36% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.4695 | 46.95% |
| Eye corrosion | - | 0.9781 | 97.81% |
| Eye irritation | - | 0.6507 | 65.07% |
| Skin irritation | + | 0.5539 | 55.39% |
| Skin corrosion | - | 0.7240 | 72.40% |
| Ames mutagenesis | - | 0.7337 | 73.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7033 | 70.33% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.7750 | 77.50% |
| skin sensitisation | + | 0.5568 | 55.68% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.5397 | 53.97% |
| Acute Oral Toxicity (c) | III | 0.6737 | 67.37% |
| Estrogen receptor binding | - | 0.6388 | 63.88% |
| Androgen receptor binding | + | 0.6796 | 67.96% |
| Thyroid receptor binding | - | 0.5389 | 53.89% |
| Glucocorticoid receptor binding | - | 0.6451 | 64.51% |
| Aromatase binding | - | 0.7934 | 79.34% |
| PPAR gamma | - | 0.7010 | 70.10% |
| Honey bee toxicity | - | 0.7921 | 79.21% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9950 | 99.50% |
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 | 94.59% | 97.25% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 93.80% | 94.80% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.73% | 91.11% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 88.14% | 86.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.83% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.80% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.12% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.69% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.49% | 96.09% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 82.96% | 91.76% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.33% | 94.45% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 80.00% | 94.78% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 642923 |
| LOTUS | LTS0188715 |
| wikiData | Q105212302 |