(10E,14E)-17-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]-6,6,10,14-tetramethylheptadeca-10,14-diene-2,7-dione
| Internal ID | 5bf381a9-2da1-4b26-85cc-20004afce700 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (10E,14E)-17-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]-6,6,10,14-tetramethylheptadeca-10,14-diene-2,7-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H38O5/c1-18(11-7-13-21-17-23(28)30-24(21)29)9-6-10-19(2)14-15-22(27)25(4,5)16-8-12-20(3)26/h10-11,17,24,29H,6-9,12-16H2,1-5H3/b18-11+,19-10+/t24-/m0/s1 |
| InChI Key | VJORARHIZPYLAR-XKILHPSWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H38O5 |
| Molecular Weight | 418.60 g/mol |
| Exact Mass | 418.27192431 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 5.38 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
![2D Structure of (10E,14E)-17-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]-6,6,10,14-tetramethylheptadeca-10,14-diene-2,7-dione](https://plantaedb.com/storage/docs/compounds/2023/11/95badde0-7f33-11ee-bebf-1fba3b3a8889.jpg "2D Structure of (10E,14E)-17-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]-6,6,10,14-tetramethylheptadeca-10,14-diene-2,7-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9658 | 96.58% |
| Caco-2 | - | 0.5991 | 59.91% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7814 | 78.14% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8583 | 85.83% |
| OATP1B3 inhibitior | + | 0.8175 | 81.75% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9496 | 94.96% |
| P-glycoprotein inhibitior | + | 0.6036 | 60.36% |
| P-glycoprotein substrate | - | 0.5878 | 58.78% |
| CYP3A4 substrate | + | 0.5919 | 59.19% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8913 | 89.13% |
| CYP3A4 inhibition | - | 0.7775 | 77.75% |
| CYP2C9 inhibition | - | 0.7662 | 76.62% |
| CYP2C19 inhibition | - | 0.7631 | 76.31% |
| CYP2D6 inhibition | - | 0.9505 | 95.05% |
| CYP1A2 inhibition | - | 0.6780 | 67.80% |
| CYP2C8 inhibition | - | 0.7471 | 74.71% |
| CYP inhibitory promiscuity | - | 0.9232 | 92.32% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9028 | 90.28% |
| Carcinogenicity (trinary) | Non-required | 0.6304 | 63.04% |
| Eye corrosion | - | 0.9815 | 98.15% |
| Eye irritation | - | 0.9029 | 90.29% |
| Skin irritation | + | 0.5592 | 55.92% |
| Skin corrosion | - | 0.9272 | 92.72% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6426 | 64.26% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.7357 | 73.57% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6059 | 60.59% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.6960 | 69.60% |
| Acute Oral Toxicity (c) | II | 0.3679 | 36.79% |
| Estrogen receptor binding | - | 0.5341 | 53.41% |
| Androgen receptor binding | - | 0.6157 | 61.57% |
| Thyroid receptor binding | + | 0.5816 | 58.16% |
| Glucocorticoid receptor binding | - | 0.4881 | 48.81% |
| Aromatase binding | - | 0.5290 | 52.90% |
| PPAR gamma | + | 0.6383 | 63.83% |
| Honey bee toxicity | - | 0.8236 | 82.36% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9876 | 98.76% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.34% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.29% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.83% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.77% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.76% | 99.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.82% | 89.34% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.26% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.51% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.31% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 84.36% | 92.08% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.28% | 98.59% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 83.96% | 92.51% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.08% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.89% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.59% | 85.14% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.45% | 94.33% |
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 | 162926324 |
| LOTUS | LTS0266165 |
| wikiData | Q105287409 |