[(3R,6R)-6-[(1S,4S,6S,10R,12S)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl]-6-hydroxy-3-methyl-1,2-dioxin-3-yl]methyl acetate
| Internal ID | b376378f-d8a4-4873-9e93-7546f89bd575 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [(3R,6R)-6-[(1S,4S,6S,10R,12S)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl]-6-hydroxy-3-methyl-1,2-dioxin-3-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H32O6/c1-14-6-7-18-21(5,26-18)9-8-17-16(14)12-20(17,4)22(24)11-10-19(3,27-28-22)13-25-15(2)23/h10-11,16-18,24H,1,6-9,12-13H2,2-5H3/t16-,17-,18-,19+,20-,21-,22+/m0/s1 |
| InChI Key | UMAFMVJKBJNJKP-XZNYGTFNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H32O6 |
| Molecular Weight | 392.50 g/mol |
| Exact Mass | 392.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 77.50 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 3.44 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(3R,6R)-6-[(1S,4S,6S,10R,12S)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl]-6-hydroxy-3-methyl-1,2-dioxin-3-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/f66cf9e0-8621-11ee-8a45-c156e11df561.jpg "2D Structure of [(3R,6R)-6-[(1S,4S,6S,10R,12S)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl]-6-hydroxy-3-methyl-1,2-dioxin-3-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9585 | 95.85% |
| Caco-2 | - | 0.5404 | 54.04% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7396 | 73.96% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8798 | 87.98% |
| OATP1B3 inhibitior | + | 0.9064 | 90.64% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6526 | 65.26% |
| BSEP inhibitior | + | 0.9045 | 90.45% |
| P-glycoprotein inhibitior | - | 0.5237 | 52.37% |
| P-glycoprotein substrate | - | 0.6557 | 65.57% |
| CYP3A4 substrate | + | 0.7084 | 70.84% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8677 | 86.77% |
| CYP3A4 inhibition | - | 0.7926 | 79.26% |
| CYP2C9 inhibition | - | 0.7112 | 71.12% |
| CYP2C19 inhibition | - | 0.7336 | 73.36% |
| CYP2D6 inhibition | - | 0.9217 | 92.17% |
| CYP1A2 inhibition | - | 0.6534 | 65.34% |
| CYP2C8 inhibition | + | 0.5915 | 59.15% |
| CYP inhibitory promiscuity | - | 0.8884 | 88.84% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6283 | 62.83% |
| Eye corrosion | - | 0.9787 | 97.87% |
| Eye irritation | - | 0.9423 | 94.23% |
| Skin irritation | - | 0.6673 | 66.73% |
| Skin corrosion | - | 0.9364 | 93.64% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3860 | 38.60% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5944 | 59.44% |
| skin sensitisation | - | 0.8031 | 80.31% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7949 | 79.49% |
| Acute Oral Toxicity (c) | III | 0.4822 | 48.22% |
| Estrogen receptor binding | + | 0.7238 | 72.38% |
| Androgen receptor binding | + | 0.7277 | 72.77% |
| Thyroid receptor binding | + | 0.6836 | 68.36% |
| Glucocorticoid receptor binding | + | 0.8066 | 80.66% |
| Aromatase binding | + | 0.8300 | 83.00% |
| PPAR gamma | - | 0.4884 | 48.84% |
| Honey bee toxicity | - | 0.7968 | 79.68% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5155 | 51.55% |
| Fish aquatic toxicity | + | 0.9753 | 97.53% |
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 | 98.89% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.84% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.19% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.71% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.05% | 86.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.75% | 82.69% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.44% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.80% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.68% | 100.00% |
| CHEMBL240 | Q12809 | HERG | 88.56% | 89.76% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.13% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.28% | 92.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.93% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.60% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.58% | 98.95% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.12% | 97.28% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.63% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.42% | 95.56% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.34% | 95.50% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.30% | 97.50% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.55% | 89.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 21778620 |
| LOTUS | LTS0010234 |
| wikiData | Q105275453 |