(4-acetyloxy-14,15-dihydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-4,5,8,9,12,13,15,15a-octahydro-3aH-cyclotetradeca[b]furan-13-yl) acetate
| Internal ID | d084ab59-7bdd-4b1d-84bc-9877e798d456 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones > Cembranolides |
| IUPAC Name | (4-acetyloxy-14,15-dihydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-4,5,8,9,12,13,15,15a-octahydro-3aH-cyclotetradeca[b]furan-13-yl) acetate |
| SMILES (Canonical) | CC1=CCC(C(C(C2C(C(CC(=CCC1)C)OC(=O)C)C(=C)C(=O)O2)O)(C)O)OC(=O)C |
| SMILES (Isomeric) | CC1=CCC(C(C(C2C(C(CC(=CCC1)C)OC(=O)C)C(=C)C(=O)O2)O)(C)O)OC(=O)C |
| InChI | InChI=1S/C24H34O8/c1-13-8-7-9-14(2)12-18(30-16(4)25)20-15(3)23(28)32-21(20)22(27)24(6,29)19(11-10-13)31-17(5)26/h9-10,18-22,27,29H,3,7-8,11-12H2,1-2,4-6H3 |
| InChI Key | IQBWQYJKNHZZBD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H34O8 |
| Molecular Weight | 450.50 g/mol |
| Exact Mass | 450.22536804 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.53 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (4-acetyloxy-14,15-dihydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-4,5,8,9,12,13,15,15a-octahydro-3aH-cyclotetradeca[b]furan-13-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/aba0e6f0-874f-11ee-a875-e546abe2d646.jpg "2D Structure of (4-acetyloxy-14,15-dihydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-4,5,8,9,12,13,15,15a-octahydro-3aH-cyclotetradeca[b]furan-13-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9434 | 94.34% |
| Caco-2 | - | 0.6406 | 64.06% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7226 | 72.26% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9170 | 91.70% |
| OATP1B3 inhibitior | + | 0.8125 | 81.25% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6592 | 65.92% |
| BSEP inhibitior | + | 0.8512 | 85.12% |
| P-glycoprotein inhibitior | + | 0.6766 | 67.66% |
| P-glycoprotein substrate | - | 0.7241 | 72.41% |
| CYP3A4 substrate | + | 0.6687 | 66.87% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8894 | 88.94% |
| CYP3A4 inhibition | - | 0.6202 | 62.02% |
| CYP2C9 inhibition | - | 0.6359 | 63.59% |
| CYP2C19 inhibition | - | 0.5829 | 58.29% |
| CYP2D6 inhibition | - | 0.9457 | 94.57% |
| CYP1A2 inhibition | + | 0.7722 | 77.22% |
| CYP2C8 inhibition | - | 0.5653 | 56.53% |
| CYP inhibitory promiscuity | - | 0.9595 | 95.95% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5713 | 57.13% |
| Eye corrosion | - | 0.9846 | 98.46% |
| Eye irritation | - | 0.8900 | 89.00% |
| Skin irritation | + | 0.5430 | 54.30% |
| Skin corrosion | - | 0.9079 | 90.79% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4651 | 46.51% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.6033 | 60.33% |
| skin sensitisation | - | 0.8368 | 83.68% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.7722 | 77.22% |
| Acute Oral Toxicity (c) | II | 0.2929 | 29.29% |
| Estrogen receptor binding | + | 0.7111 | 71.11% |
| Androgen receptor binding | + | 0.5705 | 57.05% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7798 | 77.98% |
| Aromatase binding | + | 0.5329 | 53.29% |
| PPAR gamma | + | 0.6245 | 62.45% |
| Honey bee toxicity | - | 0.7119 | 71.19% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9926 | 99.26% |
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 | 98.52% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.22% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.54% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.63% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.85% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.20% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.08% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.62% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.04% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.42% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.81% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 80.90% | 97.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.28% | 90.00% |
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 | 73310914 |
| LOTUS | LTS0132942 |
| wikiData | Q105117673 |