(1R,4S,5S,6R,9S,10S,13R,16S)-6-acetyloxy-5,9,13-trimethyl-16-[(E)-2-methylbut-2-enoyl]oxytetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid
| Internal ID | 37f175e8-e2a5-4e2d-969a-9927920dfa22 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (1R,4S,5S,6R,9S,10S,13R,16S)-6-acetyloxy-5,9,13-trimethyl-16-[(E)-2-methylbut-2-enoyl]oxytetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H38O6/c1-7-16(2)21(29)33-22-24(4)11-8-19-25(5)12-10-20(32-17(3)28)26(6,23(30)31)18(25)9-13-27(19,22)15-14-24/h7,14-15,18-20,22H,8-13H2,1-6H3,(H,30,31)/b16-7+/t18-,19-,20+,22-,24+,25+,26-,27+/m0/s1 |
| InChI Key | VGJZBUOCFOWYHA-HHRGKGOWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H38O6 |
| Molecular Weight | 458.60 g/mol |
| Exact Mass | 458.26683893 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 5.07 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (1R,4S,5S,6R,9S,10S,13R,16S)-6-acetyloxy-5,9,13-trimethyl-16-[(E)-2-methylbut-2-enoyl]oxytetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/b0e295b0-8368-11ee-8c84-0d8706f1cf41.jpg "2D Structure of (1R,4S,5S,6R,9S,10S,13R,16S)-6-acetyloxy-5,9,13-trimethyl-16-[(E)-2-methylbut-2-enoyl]oxytetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9873 | 98.73% |
| Caco-2 | - | 0.6158 | 61.58% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7685 | 76.85% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8549 | 85.49% |
| OATP1B3 inhibitior | + | 0.8844 | 88.44% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7771 | 77.71% |
| BSEP inhibitior | + | 0.9790 | 97.90% |
| P-glycoprotein inhibitior | + | 0.7192 | 71.92% |
| P-glycoprotein substrate | - | 0.8245 | 82.45% |
| CYP3A4 substrate | + | 0.6467 | 64.67% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9041 | 90.41% |
| CYP3A4 inhibition | - | 0.8621 | 86.21% |
| CYP2C9 inhibition | - | 0.8321 | 83.21% |
| CYP2C19 inhibition | - | 0.8881 | 88.81% |
| CYP2D6 inhibition | - | 0.9641 | 96.41% |
| CYP1A2 inhibition | + | 0.6490 | 64.90% |
| CYP2C8 inhibition | - | 0.7145 | 71.45% |
| CYP inhibitory promiscuity | - | 0.9372 | 93.72% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5809 | 58.09% |
| Eye corrosion | - | 0.9942 | 99.42% |
| Eye irritation | - | 0.9356 | 93.56% |
| Skin irritation | + | 0.6944 | 69.44% |
| Skin corrosion | - | 0.9435 | 94.35% |
| Ames mutagenesis | - | 0.6654 | 66.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6819 | 68.19% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.6425 | 64.25% |
| skin sensitisation | - | 0.7884 | 78.84% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.6810 | 68.10% |
| Acute Oral Toxicity (c) | III | 0.3393 | 33.93% |
| Estrogen receptor binding | + | 0.8597 | 85.97% |
| Androgen receptor binding | + | 0.6197 | 61.97% |
| Thyroid receptor binding | + | 0.6358 | 63.58% |
| Glucocorticoid receptor binding | + | 0.8110 | 81.10% |
| Aromatase binding | + | 0.7787 | 77.87% |
| PPAR gamma | + | 0.6672 | 66.72% |
| Honey bee toxicity | - | 0.7458 | 74.58% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9974 | 99.74% |
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 | 97.76% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.64% | 83.82% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.14% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.16% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.03% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.00% | 89.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.57% | 93.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.59% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.29% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.88% | 91.11% |
| CHEMBL5028 | O14672 | ADAM10 | 82.68% | 97.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.83% | 86.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.50% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.45% | 99.23% |
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 | 163187023 |
| LOTUS | LTS0170054 |
| wikiData | Q105285847 |