(4-Acetyloxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-12-yl) acetate
| Internal ID | 04948101-c77f-4b82-b2e5-211ef97f8c48 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones > Cembranolides |
| IUPAC Name | (4-acetyloxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-12-yl) acetate |
| SMILES (Canonical) | CC1=CC(CC(=CC2C(C(CC(=CCC1)C)OC(=O)C)C(=C)C(=O)O2)C)OC(=O)C |
| SMILES (Isomeric) | CC1=CC(CC(=CC2C(C(CC(=CCC1)C)OC(=O)C)C(=C)C(=O)O2)C)OC(=O)C |
| InChI | InChI=1S/C24H32O6/c1-14-8-7-9-15(2)12-21(29-19(6)26)23-17(4)24(27)30-22(23)13-16(3)11-20(10-14)28-18(5)25/h9-10,13,20-23H,4,7-8,11-12H2,1-3,5-6H3 |
| InChI Key | GBKNBSOFIBRPBO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H32O6 |
| Molecular Weight | 416.50 g/mol |
| Exact Mass | 416.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 4.36 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (4-Acetyloxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-12-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/a9b671a0-8201-11ee-a366-9fe4a2a2bc32.jpg "2D Structure of (4-Acetyloxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-12-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9896 | 98.96% |
| Caco-2 | - | 0.5264 | 52.64% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5897 | 58.97% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9245 | 92.45% |
| OATP1B3 inhibitior | + | 0.8041 | 80.41% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.4506 | 45.06% |
| P-glycoprotein inhibitior | + | 0.6986 | 69.86% |
| P-glycoprotein substrate | - | 0.8305 | 83.05% |
| CYP3A4 substrate | + | 0.6121 | 61.21% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8884 | 88.84% |
| CYP3A4 inhibition | - | 0.6579 | 65.79% |
| CYP2C9 inhibition | - | 0.8670 | 86.70% |
| CYP2C19 inhibition | - | 0.7530 | 75.30% |
| CYP2D6 inhibition | - | 0.9497 | 94.97% |
| CYP1A2 inhibition | + | 0.7283 | 72.83% |
| CYP2C8 inhibition | - | 0.6655 | 66.55% |
| CYP inhibitory promiscuity | - | 0.9096 | 90.96% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6558 | 65.58% |
| Eye corrosion | - | 0.9461 | 94.61% |
| Eye irritation | - | 0.8648 | 86.48% |
| Skin irritation | - | 0.5189 | 51.89% |
| Skin corrosion | - | 0.9313 | 93.13% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6612 | 66.12% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.7876 | 78.76% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.7723 | 77.23% |
| Acute Oral Toxicity (c) | III | 0.4766 | 47.66% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | + | 0.5738 | 57.38% |
| Thyroid receptor binding | - | 0.5309 | 53.09% |
| Glucocorticoid receptor binding | + | 0.6700 | 67.00% |
| Aromatase binding | - | 0.5762 | 57.62% |
| PPAR gamma | + | 0.5404 | 54.04% |
| Honey bee toxicity | - | 0.7358 | 73.58% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9948 | 99.48% |
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 | 96.60% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.16% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.25% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.01% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.57% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.79% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.53% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.16% | 97.25% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.81% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.50% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.35% | 94.73% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.28% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73818298 |
| LOTUS | LTS0264633 |
| wikiData | Q105005908 |