[(2Z)-2-[(2R,5Z,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-5,9-dienylidene]-4-methyl-5-oxofuran-3-yl] acetate
| Internal ID | 87292600-fb88-4652-befd-e42e49ff4d98 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(2Z)-2-[(2R,5Z,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-5,9-dienylidene]-4-methyl-5-oxofuran-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H36O5/c1-19(9-6-10-20(2)12-8-14-24-15-16-30-18-24)11-7-13-21(3)17-25-26(31-23(5)28)22(4)27(29)32-25/h10-11,15-18,21H,6-9,12-14H2,1-5H3/b19-11-,20-10+,25-17-/t21-/m1/s1 |
| InChI Key | CEERGVZXRWIDAD-BJCOZEAZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H36O5 |
| Molecular Weight | 440.60 g/mol |
| Exact Mass | 440.25627424 g/mol |
| Topological Polar Surface Area (TPSA) | 65.70 Ų |
| XlogP | 7.00 |
| Atomic LogP (AlogP) | 6.97 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of [(2Z)-2-[(2R,5Z,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-5,9-dienylidene]-4-methyl-5-oxofuran-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/af0a60e0-858d-11ee-86b0-c1de1c7978ac.jpg "2D Structure of [(2Z)-2-[(2R,5Z,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-5,9-dienylidene]-4-methyl-5-oxofuran-3-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9795 | 97.95% |
| Caco-2 | + | 0.5170 | 51.70% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7363 | 73.63% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7766 | 77.66% |
| OATP1B3 inhibitior | + | 0.8445 | 84.45% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9500 | 95.00% |
| P-glycoprotein inhibitior | + | 0.9186 | 91.86% |
| P-glycoprotein substrate | - | 0.5854 | 58.54% |
| CYP3A4 substrate | + | 0.6563 | 65.63% |
| CYP2C9 substrate | + | 0.6017 | 60.17% |
| CYP2D6 substrate | - | 0.8817 | 88.17% |
| CYP3A4 inhibition | - | 0.5704 | 57.04% |
| CYP2C9 inhibition | - | 0.6988 | 69.88% |
| CYP2C19 inhibition | + | 0.5269 | 52.69% |
| CYP2D6 inhibition | - | 0.8642 | 86.42% |
| CYP1A2 inhibition | + | 0.6436 | 64.36% |
| CYP2C8 inhibition | + | 0.4451 | 44.51% |
| CYP inhibitory promiscuity | - | 0.6317 | 63.17% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8628 | 86.28% |
| Carcinogenicity (trinary) | Non-required | 0.5561 | 55.61% |
| Eye corrosion | - | 0.9704 | 97.04% |
| Eye irritation | - | 0.9391 | 93.91% |
| Skin irritation | - | 0.6077 | 60.77% |
| Skin corrosion | - | 0.9618 | 96.18% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8349 | 83.49% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.5575 | 55.75% |
| skin sensitisation | - | 0.8377 | 83.77% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.5608 | 56.08% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.5818 | 58.18% |
| Estrogen receptor binding | - | 0.5443 | 54.43% |
| Androgen receptor binding | - | 0.5719 | 57.19% |
| Thyroid receptor binding | - | 0.5089 | 50.89% |
| Glucocorticoid receptor binding | + | 0.7829 | 78.29% |
| Aromatase binding | + | 0.5350 | 53.50% |
| PPAR gamma | + | 0.6487 | 64.87% |
| Honey bee toxicity | - | 0.7713 | 77.13% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9964 | 99.64% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.63% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.87% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.75% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.55% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.34% | 91.11% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 92.24% | 92.51% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.05% | 96.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.00% | 93.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.95% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.74% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.68% | 86.33% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.09% | 92.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.54% | 93.56% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 85.12% | 93.65% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.80% | 93.31% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.68% | 89.00% |
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 | 15340664 |
| LOTUS | LTS0250577 |
| wikiData | Q104955602 |