(15-acetyloxy-6-hydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-4,5,7,8,11,12,15,15a-octahydro-3aH-cyclotetradeca[b]furan-5-yl) acetate
| Internal ID | 7fd123d8-0ffd-4e5e-aecf-1181a593cf57 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones > Cembranolides |
| IUPAC Name | (15-acetyloxy-6-hydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-4,5,7,8,11,12,15,15a-octahydro-3aH-cyclotetradeca[b]furan-5-yl) acetate |
| SMILES (Canonical) | CC1=CCCC(C(CC2C(C(C(=CCC1)C)OC(=O)C)OC(=O)C2=C)OC(=O)C)(C)O |
| SMILES (Isomeric) | CC1=CCCC(C(CC2C(C(C(=CCC1)C)OC(=O)C)OC(=O)C2=C)OC(=O)C)(C)O |
| InChI | InChI=1S/C24H34O7/c1-14-9-7-11-15(2)21(30-18(5)26)22-19(16(3)23(27)31-22)13-20(29-17(4)25)24(6,28)12-8-10-14/h10-11,19-22,28H,3,7-9,12-13H2,1-2,4-6H3 |
| InChI Key | LAMMZPFXVZNLLB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H34O7 |
| Molecular Weight | 434.50 g/mol |
| Exact Mass | 434.23045342 g/mol |
| Topological Polar Surface Area (TPSA) | 99.10 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.56 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (15-acetyloxy-6-hydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-4,5,7,8,11,12,15,15a-octahydro-3aH-cyclotetradeca[b]furan-5-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/6cf5fb40-857d-11ee-873e-cb96e6b23909.jpg "2D Structure of (15-acetyloxy-6-hydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-4,5,7,8,11,12,15,15a-octahydro-3aH-cyclotetradeca[b]furan-5-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9876 | 98.76% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7046 | 70.46% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9024 | 90.24% |
| OATP1B3 inhibitior | + | 0.8728 | 87.28% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7521 | 75.21% |
| BSEP inhibitior | + | 0.5868 | 58.68% |
| P-glycoprotein inhibitior | + | 0.7667 | 76.67% |
| P-glycoprotein substrate | - | 0.7018 | 70.18% |
| CYP3A4 substrate | + | 0.6840 | 68.40% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8958 | 89.58% |
| CYP3A4 inhibition | - | 0.5724 | 57.24% |
| CYP2C9 inhibition | - | 0.8143 | 81.43% |
| CYP2C19 inhibition | - | 0.8028 | 80.28% |
| CYP2D6 inhibition | - | 0.9459 | 94.59% |
| CYP1A2 inhibition | - | 0.5336 | 53.36% |
| CYP2C8 inhibition | + | 0.6405 | 64.05% |
| CYP inhibitory promiscuity | - | 0.9723 | 97.23% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6196 | 61.96% |
| Eye corrosion | - | 0.9836 | 98.36% |
| Eye irritation | - | 0.8870 | 88.70% |
| Skin irritation | + | 0.5785 | 57.85% |
| Skin corrosion | - | 0.9107 | 91.07% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3621 | 36.21% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5449 | 54.49% |
| skin sensitisation | - | 0.7768 | 77.68% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.5754 | 57.54% |
| Acute Oral Toxicity (c) | III | 0.4298 | 42.98% |
| Estrogen receptor binding | + | 0.7751 | 77.51% |
| Androgen receptor binding | + | 0.6221 | 62.21% |
| Thyroid receptor binding | + | 0.5163 | 51.63% |
| Glucocorticoid receptor binding | + | 0.7650 | 76.50% |
| Aromatase binding | + | 0.5291 | 52.91% |
| PPAR gamma | + | 0.6863 | 68.63% |
| Honey bee toxicity | - | 0.6948 | 69.48% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9869 | 98.69% |
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 | 98.36% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.79% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.66% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.23% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.81% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.40% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.10% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.88% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.62% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.52% | 89.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.18% | 97.79% |
| CHEMBL5028 | O14672 | ADAM10 | 83.40% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.92% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.00% | 98.95% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.57% | 91.24% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.35% | 97.21% |
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 | 73172830 |
| LOTUS | LTS0171888 |
| wikiData | Q105148734 |