(3aS,6E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
| Internal ID | ae2637ac-5782-4ff8-950f-18d4d15ede74 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
| IUPAC Name | (3aS,6E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one |
| SMILES (Canonical) | CC1=CCCC(=CC2C(CC1)C(=C)C(=O)O2)C |
| SMILES (Isomeric) | C/C/1=C\CCC(=C[C@@H]2[C@@H](CC1)C(=C)C(=O)O2)C |
| InChI | InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3/b10-5+,11-9?/t13-,14+/m0/s1 |
| InChI Key | HRYLQFBHBWLLLL-BOHUOVHSSA-N |
| Popularity | 176 references in papers |
| Molecular Formula | C15H20O2 |
| Molecular Weight | 232.32 g/mol |
| Exact Mass | 232.146329876 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 3.55 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| 553-21-9 |
![2D Structure of (3aS,6E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/3as6e11ar-610-dimethyl-3-methylidene-3a458911a-hexahydrocyclodecabfuran-2-one.jpg "2D Structure of (3aS,6E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9971 | 99.71% |
| Caco-2 | + | 0.9086 | 90.86% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.3546 | 35.46% |
| OATP2B1 inhibitior | - | 0.8567 | 85.67% |
| OATP1B1 inhibitior | + | 0.9496 | 94.96% |
| OATP1B3 inhibitior | + | 0.8997 | 89.97% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.8930 | 89.30% |
| P-glycoprotein inhibitior | - | 0.8404 | 84.04% |
| P-glycoprotein substrate | - | 0.9426 | 94.26% |
| CYP3A4 substrate | + | 0.5123 | 51.23% |
| CYP2C9 substrate | - | 0.8119 | 81.19% |
| CYP2D6 substrate | - | 0.8397 | 83.97% |
| CYP3A4 inhibition | - | 0.7540 | 75.40% |
| CYP2C9 inhibition | - | 0.9335 | 93.35% |
| CYP2C19 inhibition | - | 0.6049 | 60.49% |
| CYP2D6 inhibition | - | 0.9297 | 92.97% |
| CYP1A2 inhibition | + | 0.8669 | 86.69% |
| CYP2C8 inhibition | - | 0.7558 | 75.58% |
| CYP inhibitory promiscuity | - | 0.8131 | 81.31% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5656 | 56.56% |
| Eye corrosion | - | 0.8673 | 86.73% |
| Eye irritation | - | 0.5649 | 56.49% |
| Skin irritation | + | 0.5216 | 52.16% |
| Skin corrosion | - | 0.9537 | 95.37% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6003 | 60.03% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | + | 0.6160 | 61.60% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.6116 | 61.16% |
| Acute Oral Toxicity (c) | III | 0.6039 | 60.39% |
| Estrogen receptor binding | - | 0.7922 | 79.22% |
| Androgen receptor binding | - | 0.5495 | 54.95% |
| Thyroid receptor binding | - | 0.7047 | 70.47% |
| Glucocorticoid receptor binding | + | 0.6024 | 60.24% |
| Aromatase binding | - | 0.7593 | 75.93% |
| PPAR gamma | - | 0.5888 | 58.88% |
| Honey bee toxicity | - | 0.8630 | 86.30% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9932 | 99.32% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.19% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.99% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.87% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.88% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.88% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.63% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.61% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 133640194 |
| LOTUS | LTS0018499 |
| wikiData | Q104390349 |