(4aR,11E,12aR)-2,2,4,4,11-pentamethyl-7-methylidene-4a,5,6,9,10,12a-hexahydrocyclodeca[d][1,3]dioxin-8-one
| Internal ID | 01d3215b-01a8-40bf-9a09-e988d9bafb05 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids |
| IUPAC Name | (4aR,11E,12aR)-2,2,4,4,11-pentamethyl-7-methylidene-4a,5,6,9,10,12a-hexahydrocyclodeca[d][1,3]dioxin-8-one |
| SMILES (Canonical) | CC1=CC2C(CCC(=C)C(=O)CC1)C(OC(O2)(C)C)(C)C |
| SMILES (Isomeric) | C/C/1=C\[C@@H]2[C@@H](CCC(=C)C(=O)CC1)C(OC(O2)(C)C)(C)C |
| InChI | InChI=1S/C18H28O3/c1-12-7-10-15(19)13(2)8-9-14-16(11-12)20-18(5,6)21-17(14,3)4/h11,14,16H,2,7-10H2,1,3-6H3/b12-11+/t14-,16-/m1/s1 |
| InChI Key | CZLXQUDWYLAZQZ-ODRPYRSTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H28O3 |
| Molecular Weight | 292.40 g/mol |
| Exact Mass | 292.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 4.18 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (4aR,11E,12aR)-2,2,4,4,11-pentamethyl-7-methylidene-4a,5,6,9,10,12a-hexahydrocyclodeca[d][1,3]dioxin-8-one](https://plantaedb.com/storage/docs/compounds/2023/07/d1919cf0-2538-11ee-b853-bd39557ad5dd.jpg "2D Structure of (4aR,11E,12aR)-2,2,4,4,11-pentamethyl-7-methylidene-4a,5,6,9,10,12a-hexahydrocyclodeca[d][1,3]dioxin-8-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9895 | 98.95% |
| Caco-2 | + | 0.8543 | 85.43% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6687 | 66.87% |
| OATP2B1 inhibitior | - | 0.8543 | 85.43% |
| OATP1B1 inhibitior | + | 0.8978 | 89.78% |
| OATP1B3 inhibitior | + | 0.8562 | 85.62% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | - | 0.8242 | 82.42% |
| P-glycoprotein inhibitior | - | 0.7003 | 70.03% |
| P-glycoprotein substrate | - | 0.8902 | 89.02% |
| CYP3A4 substrate | + | 0.6002 | 60.02% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8418 | 84.18% |
| CYP3A4 inhibition | - | 0.7524 | 75.24% |
| CYP2C9 inhibition | - | 0.8789 | 87.89% |
| CYP2C19 inhibition | - | 0.7430 | 74.30% |
| CYP2D6 inhibition | - | 0.9476 | 94.76% |
| CYP1A2 inhibition | + | 0.5965 | 59.65% |
| CYP2C8 inhibition | - | 0.6935 | 69.35% |
| CYP inhibitory promiscuity | - | 0.9523 | 95.23% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6121 | 61.21% |
| Eye corrosion | - | 0.9792 | 97.92% |
| Eye irritation | - | 0.5731 | 57.31% |
| Skin irritation | + | 0.5635 | 56.35% |
| Skin corrosion | - | 0.9205 | 92.05% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4803 | 48.03% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | + | 0.5225 | 52.25% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5705 | 57.05% |
| Acute Oral Toxicity (c) | III | 0.6015 | 60.15% |
| Estrogen receptor binding | + | 0.6520 | 65.20% |
| Androgen receptor binding | - | 0.5980 | 59.80% |
| Thyroid receptor binding | + | 0.6708 | 67.08% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.5636 | 56.36% |
| PPAR gamma | - | 0.5122 | 51.22% |
| Honey bee toxicity | - | 0.8357 | 83.57% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9844 | 98.44% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.59% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.84% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.59% | 95.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.40% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.36% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.16% | 96.43% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.37% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.79% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.95% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.93% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.82% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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