[(2E,6E,10E,14E,15E)-16-acetyloxy-2,14-bis(acetyloxymethylidene)-6,10-dimethyl-4-oxohexadeca-6,10,15-trienyl] acetate
| Internal ID | 014dee9c-0d2d-40ca-beb7-4a43946a9a16 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids |
| IUPAC Name | [(2E,6E,10E,14E,15E)-16-acetyloxy-2,14-bis(acetyloxymethylidene)-6,10-dimethyl-4-oxohexadeca-6,10,15-trienyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H38O9/c1-20(10-8-12-26(17-35-23(4)30)13-14-34-22(3)29)9-7-11-21(2)15-28(33)16-27(18-36-24(5)31)19-37-25(6)32/h10-11,13-14,17-18H,7-9,12,15-16,19H2,1-6H3/b14-13+,20-10+,21-11+,26-17+,27-18+ |
| InChI Key | IEFNIZWXCAWYDG-XMZIZEBRSA-N |
| Popularity | 2 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 | 4.30 |
| Atomic LogP (AlogP) | 5.32 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
![2D Structure of [(2E,6E,10E,14E,15E)-16-acetyloxy-2,14-bis(acetyloxymethylidene)-6,10-dimethyl-4-oxohexadeca-6,10,15-trienyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/5db4dd60-8360-11ee-852f-4f189fd98667.jpg "2D Structure of [(2E,6E,10E,14E,15E)-16-acetyloxy-2,14-bis(acetyloxymethylidene)-6,10-dimethyl-4-oxohexadeca-6,10,15-trienyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9794 | 97.94% |
| Caco-2 | - | 0.6436 | 64.36% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8244 | 82.44% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9165 | 91.65% |
| OATP1B3 inhibitior | + | 0.9451 | 94.51% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9764 | 97.64% |
| P-glycoprotein inhibitior | + | 0.9292 | 92.92% |
| P-glycoprotein substrate | - | 0.6365 | 63.65% |
| CYP3A4 substrate | + | 0.5874 | 58.74% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8720 | 87.20% |
| CYP3A4 inhibition | - | 0.7828 | 78.28% |
| CYP2C9 inhibition | - | 0.8204 | 82.04% |
| CYP2C19 inhibition | - | 0.8252 | 82.52% |
| CYP2D6 inhibition | - | 0.9239 | 92.39% |
| CYP1A2 inhibition | - | 0.7428 | 74.28% |
| CYP2C8 inhibition | - | 0.6798 | 67.98% |
| CYP inhibitory promiscuity | - | 0.7594 | 75.94% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6023 | 60.23% |
| Carcinogenicity (trinary) | Non-required | 0.5945 | 59.45% |
| Eye corrosion | - | 0.7801 | 78.01% |
| Eye irritation | - | 0.8991 | 89.91% |
| Skin irritation | + | 0.5587 | 55.87% |
| Skin corrosion | - | 0.9911 | 99.11% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8207 | 82.07% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5474 | 54.74% |
| skin sensitisation | - | 0.9008 | 90.08% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.9778 | 97.78% |
| Mitochondrial toxicity | - | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.5569 | 55.69% |
| Acute Oral Toxicity (c) | III | 0.5980 | 59.80% |
| Estrogen receptor binding | + | 0.7461 | 74.61% |
| Androgen receptor binding | - | 0.6670 | 66.70% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7521 | 75.21% |
| Aromatase binding | - | 0.5173 | 51.73% |
| PPAR gamma | + | 0.6185 | 61.85% |
| Honey bee toxicity | - | 0.7908 | 79.08% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9821 | 98.21% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.08% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.10% | 91.11% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.76% | 98.59% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.67% | 99.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.91% | 94.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.53% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.97% | 89.34% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 83.65% | 94.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 83.00% | 93.10% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 82.51% | 83.57% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.23% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.61% | 94.45% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.08% | 91.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 102117100 |
| LOTUS | LTS0129651 |
| wikiData | Q104396339 |