[(1R,4S,5S,6R,9S,10S,13R,16S)-6-acetyloxy-5-formyl-5,9,13-trimethyl-16-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl] (E)-2-methylbut-2-enoate
| Internal ID | 0fbd4fcd-2a8d-4167-8756-436b4c8dd634 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(1R,4S,5S,6R,9S,10S,13R,16S)-6-acetyloxy-5-formyl-5,9,13-trimethyl-16-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl] (E)-2-methylbut-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H38O5/c1-7-17(2)22(30)32-23-24(4)11-8-20-25(5)12-10-21(31-18(3)29)26(6,16-28)19(25)9-13-27(20,23)15-14-24/h7,14-16,19-21,23H,8-13H2,1-6H3/b17-7+/t19-,20-,21+,23-,24+,25+,26-,27+/m0/s1 |
| InChI Key | ZJCUHMXXNASLSK-MGKVYHGXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H38O5 |
| Molecular Weight | 442.60 g/mol |
| Exact Mass | 442.27192431 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 5.18 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [(1R,4S,5S,6R,9S,10S,13R,16S)-6-acetyloxy-5-formyl-5,9,13-trimethyl-16-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl] (E)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/2103b780-876a-11ee-b8d4-932a90f32a97.jpg "2D Structure of [(1R,4S,5S,6R,9S,10S,13R,16S)-6-acetyloxy-5-formyl-5,9,13-trimethyl-16-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl] (E)-2-methylbut-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9946 | 99.46% |
| Caco-2 | - | 0.5339 | 53.39% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7186 | 71.86% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8522 | 85.22% |
| OATP1B3 inhibitior | + | 0.9395 | 93.95% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9799 | 97.99% |
| P-glycoprotein inhibitior | + | 0.8290 | 82.90% |
| P-glycoprotein substrate | - | 0.7908 | 79.08% |
| CYP3A4 substrate | + | 0.6683 | 66.83% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8950 | 89.50% |
| CYP3A4 inhibition | - | 0.7926 | 79.26% |
| CYP2C9 inhibition | - | 0.7939 | 79.39% |
| CYP2C19 inhibition | - | 0.8556 | 85.56% |
| CYP2D6 inhibition | - | 0.9707 | 97.07% |
| CYP1A2 inhibition | - | 0.7322 | 73.22% |
| CYP2C8 inhibition | - | 0.6476 | 64.76% |
| CYP inhibitory promiscuity | - | 0.9080 | 90.80% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5555 | 55.55% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.9416 | 94.16% |
| Skin irritation | + | 0.6001 | 60.01% |
| Skin corrosion | - | 0.9486 | 94.86% |
| Ames mutagenesis | - | 0.5854 | 58.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8606 | 86.06% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.6459 | 64.59% |
| skin sensitisation | - | 0.7438 | 74.38% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.6269 | 62.69% |
| Acute Oral Toxicity (c) | III | 0.4836 | 48.36% |
| Estrogen receptor binding | + | 0.9009 | 90.09% |
| Androgen receptor binding | + | 0.6146 | 61.46% |
| Thyroid receptor binding | + | 0.6807 | 68.07% |
| Glucocorticoid receptor binding | + | 0.7878 | 78.78% |
| Aromatase binding | + | 0.7594 | 75.94% |
| PPAR gamma | + | 0.7223 | 72.23% |
| Honey bee toxicity | - | 0.6710 | 67.10% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6755 | 67.55% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 96.29% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.34% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.16% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.55% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.48% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.00% | 90.17% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 84.84% | 95.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.46% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.94% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.84% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.72% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.23% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.48% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 80.78% | 97.50% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.36% | 85.30% |
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 | 162896205 |
| LOTUS | LTS0098417 |
| wikiData | Q105377791 |