[(Z,5S)-5-acetyloxy-5-[(1S,4S,6S,10R,12S)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl]-2-methylpent-2-enyl] acetate
| Internal ID | a552bb1d-3343-4533-a08f-7b01ff156f44 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Xeniaphyllane and xenicane diterpenoids |
| IUPAC Name | [(Z,5S)-5-acetyloxy-5-[(1S,4S,6S,10R,12S)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl]-2-methylpent-2-enyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H36O5/c1-15(14-27-17(3)25)7-9-21(28-18(4)26)23(5)13-19-16(2)8-10-22-24(6,29-22)12-11-20(19)23/h7,19-22H,2,8-14H2,1,3-6H3/b15-7-/t19-,20-,21-,22-,23-,24-/m0/s1 |
| InChI Key | AEDRRDULRNJYII-GMCIJQFPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H36O5 |
| Molecular Weight | 404.50 g/mol |
| Exact Mass | 404.25627424 g/mol |
| Topological Polar Surface Area (TPSA) | 65.10 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.75 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [(Z,5S)-5-acetyloxy-5-[(1S,4S,6S,10R,12S)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl]-2-methylpent-2-enyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/9fc3af80-856f-11ee-8515-0b9007754cfc.jpg "2D Structure of [(Z,5S)-5-acetyloxy-5-[(1S,4S,6S,10R,12S)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl]-2-methylpent-2-enyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9779 | 97.79% |
| Caco-2 | - | 0.5130 | 51.30% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.6651 | 66.51% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8799 | 87.99% |
| OATP1B3 inhibitior | + | 0.9354 | 93.54% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9214 | 92.14% |
| P-glycoprotein inhibitior | + | 0.6885 | 68.85% |
| P-glycoprotein substrate | - | 0.6830 | 68.30% |
| CYP3A4 substrate | + | 0.6844 | 68.44% |
| CYP2C9 substrate | - | 0.8054 | 80.54% |
| CYP2D6 substrate | - | 0.8590 | 85.90% |
| CYP3A4 inhibition | - | 0.5313 | 53.13% |
| CYP2C9 inhibition | - | 0.5714 | 57.14% |
| CYP2C19 inhibition | - | 0.6042 | 60.42% |
| CYP2D6 inhibition | - | 0.9204 | 92.04% |
| CYP1A2 inhibition | + | 0.5605 | 56.05% |
| CYP2C8 inhibition | + | 0.5495 | 54.95% |
| CYP inhibitory promiscuity | - | 0.8145 | 81.45% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7300 | 73.00% |
| Carcinogenicity (trinary) | Non-required | 0.6186 | 61.86% |
| Eye corrosion | - | 0.9476 | 94.76% |
| Eye irritation | - | 0.9034 | 90.34% |
| Skin irritation | - | 0.6017 | 60.17% |
| Skin corrosion | - | 0.9545 | 95.45% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6807 | 68.07% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.5698 | 56.98% |
| skin sensitisation | - | 0.5311 | 53.11% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6420 | 64.20% |
| Acute Oral Toxicity (c) | III | 0.6792 | 67.92% |
| Estrogen receptor binding | + | 0.7636 | 76.36% |
| Androgen receptor binding | + | 0.6767 | 67.67% |
| Thyroid receptor binding | + | 0.6488 | 64.88% |
| Glucocorticoid receptor binding | + | 0.8142 | 81.42% |
| Aromatase binding | + | 0.7843 | 78.43% |
| PPAR gamma | + | 0.6019 | 60.19% |
| Honey bee toxicity | - | 0.7558 | 75.58% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9891 | 98.91% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.39% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.73% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.25% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.77% | 94.45% |
| CHEMBL240 | Q12809 | HERG | 94.29% | 89.76% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.31% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.09% | 97.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 89.36% | 89.05% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.03% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.21% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.13% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.70% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.28% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.96% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.23% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.04% | 89.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.98% | 95.50% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.21% | 97.50% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.06% | 97.28% |
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 | 162983919 |
| LOTUS | LTS0071509 |
| wikiData | Q104910030 |