[(1E,3Z,4R,6E,9S,10E)-4,9-diacetyloxy-3-(acetyloxymethylidene)-7-formyl-11,15-dimethylhexadeca-1,6,10,14-tetraenyl] acetate
| Internal ID | 359183e4-152b-4a14-88f1-7d8d927fb6bd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids |
| IUPAC Name | [(1E,3Z,4R,6E,9S,10E)-4,9-diacetyloxy-3-(acetyloxymethylidene)-7-formyl-11,15-dimethylhexadeca-1,6,10,14-tetraenyl] acetate |
| SMILES (Canonical) | CC(=CCCC(=CC(CC(=CCC(C(=COC(=O)C)C=COC(=O)C)OC(=O)C)C=O)OC(=O)C)C)C |
| SMILES (Isomeric) | CC(=CCC/C(=C/[C@H](C/C(=C\C[C@H](/C(=C\OC(=O)C)/C=C/OC(=O)C)OC(=O)C)/C=O)OC(=O)C)/C)C |
| InChI | InChI=1S/C28H38O9/c1-19(2)9-8-10-20(3)15-27(36-23(6)32)16-25(17-29)11-12-28(37-24(7)33)26(18-35-22(5)31)13-14-34-21(4)30/h9,11,13-15,17-18,27-28H,8,10,12,16H2,1-7H3/b14-13+,20-15+,25-11+,26-18-/t27-,28-/m1/s1 |
| InChI Key | XZOGRCCLWBRJHG-HEEDNUDCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H38O9 |
| Molecular Weight | 518.60 g/mol |
| Exact Mass | 518.25158279 g/mol |
| Topological Polar Surface Area (TPSA) | 122.00 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.97 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
![2D Structure of [(1E,3Z,4R,6E,9S,10E)-4,9-diacetyloxy-3-(acetyloxymethylidene)-7-formyl-11,15-dimethylhexadeca-1,6,10,14-tetraenyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/25451720-854e-11ee-a24f-65c447cd3807.jpg "2D Structure of [(1E,3Z,4R,6E,9S,10E)-4,9-diacetyloxy-3-(acetyloxymethylidene)-7-formyl-11,15-dimethylhexadeca-1,6,10,14-tetraenyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9791 | 97.91% |
| Caco-2 | - | 0.6361 | 63.61% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.7594 | 75.94% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8529 | 85.29% |
| OATP1B3 inhibitior | + | 0.9161 | 91.61% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9930 | 99.30% |
| P-glycoprotein inhibitior | + | 0.9422 | 94.22% |
| P-glycoprotein substrate | - | 0.6055 | 60.55% |
| CYP3A4 substrate | + | 0.6293 | 62.93% |
| CYP2C9 substrate | - | 0.7962 | 79.62% |
| CYP2D6 substrate | - | 0.8917 | 89.17% |
| CYP3A4 inhibition | - | 0.8265 | 82.65% |
| CYP2C9 inhibition | - | 0.7714 | 77.14% |
| CYP2C19 inhibition | - | 0.7757 | 77.57% |
| CYP2D6 inhibition | - | 0.9459 | 94.59% |
| CYP1A2 inhibition | - | 0.8042 | 80.42% |
| CYP2C8 inhibition | + | 0.5300 | 53.00% |
| CYP inhibitory promiscuity | - | 0.8083 | 80.83% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5323 | 53.23% |
| Carcinogenicity (trinary) | Non-required | 0.6204 | 62.04% |
| Eye corrosion | - | 0.6907 | 69.07% |
| Eye irritation | - | 0.9332 | 93.32% |
| Skin irritation | - | 0.5360 | 53.60% |
| Skin corrosion | - | 0.9918 | 99.18% |
| Ames mutagenesis | - | 0.5054 | 50.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7609 | 76.09% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.5697 | 56.97% |
| skin sensitisation | - | 0.7721 | 77.21% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.9778 | 97.78% |
| Mitochondrial toxicity | - | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.6793 | 67.93% |
| Acute Oral Toxicity (c) | III | 0.6032 | 60.32% |
| Estrogen receptor binding | + | 0.7128 | 71.28% |
| Androgen receptor binding | - | 0.6261 | 62.61% |
| Thyroid receptor binding | + | 0.5683 | 56.83% |
| Glucocorticoid receptor binding | + | 0.8031 | 80.31% |
| Aromatase binding | - | 0.5391 | 53.91% |
| PPAR gamma | + | 0.6448 | 64.48% |
| Honey bee toxicity | - | 0.7102 | 71.02% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5855 | 58.55% |
| Fish aquatic toxicity | + | 0.9888 | 98.88% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.56% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.66% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.03% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.69% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.27% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.50% | 94.73% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 82.46% | 93.10% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.02% | 91.19% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.92% | 97.21% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.12% | 96.00% |
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 | 162957695 |
| LOTUS | LTS0158755 |
| wikiData | Q105345070 |