(4-Acetyloxy-12-hydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-8-yl) acetate
| Internal ID | 942e4c1d-21e8-4029-8311-d2e2dfb70448 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones > Cembranolides |
| IUPAC Name | (4-acetyloxy-12-hydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-8-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H32O7/c1-13-7-19(27)8-14(2)11-22-23(16(4)24(28)31-22)21(30-18(6)26)12-15(3)10-20(9-13)29-17(5)25/h7,10-11,19-23,27H,4,8-9,12H2,1-3,5-6H3 |
| InChI Key | KHXSFXQDLOGBPX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H32O7 |
| Molecular Weight | 432.50 g/mol |
| Exact Mass | 432.21480336 g/mol |
| Topological Polar Surface Area (TPSA) | 99.10 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 3.33 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (4-Acetyloxy-12-hydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-8-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/368256a0-81d2-11ee-bc53-e999857a5641.jpg "2D Structure of (4-Acetyloxy-12-hydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-8-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9779 | 97.79% |
| Caco-2 | - | 0.6504 | 65.04% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5454 | 54.54% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9010 | 90.10% |
| OATP1B3 inhibitior | + | 0.8948 | 89.48% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.5326 | 53.26% |
| P-glycoprotein inhibitior | + | 0.6588 | 65.88% |
| P-glycoprotein substrate | - | 0.7885 | 78.85% |
| CYP3A4 substrate | + | 0.6137 | 61.37% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8823 | 88.23% |
| CYP3A4 inhibition | - | 0.7214 | 72.14% |
| CYP2C9 inhibition | - | 0.8709 | 87.09% |
| CYP2C19 inhibition | - | 0.8408 | 84.08% |
| CYP2D6 inhibition | - | 0.9554 | 95.54% |
| CYP1A2 inhibition | - | 0.6766 | 67.66% |
| CYP2C8 inhibition | - | 0.7961 | 79.61% |
| CYP inhibitory promiscuity | - | 0.9187 | 91.87% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5368 | 53.68% |
| Eye corrosion | - | 0.9627 | 96.27% |
| Eye irritation | - | 0.8632 | 86.32% |
| Skin irritation | - | 0.6135 | 61.35% |
| Skin corrosion | - | 0.9359 | 93.59% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4104 | 41.04% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.5909 | 59.09% |
| skin sensitisation | - | 0.7313 | 73.13% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.7670 | 76.70% |
| Acute Oral Toxicity (c) | II | 0.4246 | 42.46% |
| Estrogen receptor binding | + | 0.6143 | 61.43% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.5131 | 51.31% |
| Glucocorticoid receptor binding | + | 0.6513 | 65.13% |
| Aromatase binding | - | 0.5421 | 54.21% |
| PPAR gamma | - | 0.5268 | 52.68% |
| Honey bee toxicity | - | 0.7204 | 72.04% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9677 | 96.77% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.67% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.88% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.22% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.86% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.41% | 86.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.88% | 93.03% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.40% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.54% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.89% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.02% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.28% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.17% | 94.00% |
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 | 85181632 |
| LOTUS | LTS0117521 |
| wikiData | Q105141370 |