[(3S,4R,5R)-5-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-3-acetyloxy-2-oxooxan-4-yl]methyl acetate
| Internal ID | 4efc7e4c-be79-46ce-8686-78ba98fd1910 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | [(3S,4R,5R)-5-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-3-acetyloxy-2-oxooxan-4-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H36O6/c1-14-8-7-10-23(4,5)18-9-11-24(6,20(14)18)19-13-29-22(27)21(30-16(3)26)17(19)12-28-15(2)25/h17-21H,1,7-13H2,2-6H3/t17-,18+,19+,20+,21-,24-/m0/s1 |
| InChI Key | NVMIJLBYBUHQPS-DIGFTJECSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H36O6 |
| Molecular Weight | 420.50 g/mol |
| Exact Mass | 420.25118886 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.07 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [(3S,4R,5R)-5-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-3-acetyloxy-2-oxooxan-4-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/e1f1eb40-86c6-11ee-8c4f-ff7fc7fd3c26.jpg "2D Structure of [(3S,4R,5R)-5-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-3-acetyloxy-2-oxooxan-4-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9702 | 97.02% |
| Caco-2 | + | 0.4914 | 49.14% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7605 | 76.05% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8508 | 85.08% |
| OATP1B3 inhibitior | + | 0.8533 | 85.33% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.7104 | 71.04% |
| P-glycoprotein inhibitior | + | 0.6745 | 67.45% |
| P-glycoprotein substrate | - | 0.7427 | 74.27% |
| CYP3A4 substrate | + | 0.6990 | 69.90% |
| CYP2C9 substrate | - | 0.8156 | 81.56% |
| CYP2D6 substrate | - | 0.8662 | 86.62% |
| CYP3A4 inhibition | - | 0.8224 | 82.24% |
| CYP2C9 inhibition | - | 0.6931 | 69.31% |
| CYP2C19 inhibition | - | 0.6943 | 69.43% |
| CYP2D6 inhibition | - | 0.9296 | 92.96% |
| CYP1A2 inhibition | - | 0.6437 | 64.37% |
| CYP2C8 inhibition | + | 0.5958 | 59.58% |
| CYP inhibitory promiscuity | - | 0.7922 | 79.22% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6337 | 63.37% |
| Eye corrosion | - | 0.9807 | 98.07% |
| Eye irritation | - | 0.8153 | 81.53% |
| Skin irritation | - | 0.6363 | 63.63% |
| Skin corrosion | - | 0.9364 | 93.64% |
| Ames mutagenesis | - | 0.6454 | 64.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3798 | 37.98% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5459 | 54.59% |
| skin sensitisation | - | 0.7807 | 78.07% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.5542 | 55.42% |
| Acute Oral Toxicity (c) | III | 0.4543 | 45.43% |
| Estrogen receptor binding | + | 0.8033 | 80.33% |
| Androgen receptor binding | + | 0.7132 | 71.32% |
| Thyroid receptor binding | + | 0.5823 | 58.23% |
| Glucocorticoid receptor binding | + | 0.7731 | 77.31% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6544 | 65.44% |
| Honey bee toxicity | - | 0.7834 | 78.34% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9966 | 99.66% |
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 | 99.16% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.01% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.71% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.35% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.70% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.42% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.09% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.00% | 98.95% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.74% | 96.43% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 86.64% | 92.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.92% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.82% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.48% | 89.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.80% | 98.10% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.13% | 97.28% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.50% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.25% | 92.62% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.18% | 94.33% |
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 | 14164280 |
| LOTUS | LTS0006053 |
| wikiData | Q105186307 |