2-[(1E,3E,7E,9E,17E)-3-ethyl-14-hydroxy-5,9,11,13,15,17-hexamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl]-2,3-dihydropyran-6-one
| Internal ID | 1a96940d-4463-4229-aa7e-8841f9babf91 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | 2-[(1E,3E,7E,9E,17E)-3-ethyl-14-hydroxy-5,9,11,13,15,17-hexamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl]-2,3-dihydropyran-6-one |
| SMILES (Canonical) | CCC(=CC(C)CC=CC(=CC(C)C(=O)C(C)C(C(C)CC(=CC)C)O)C)C=CC1CC=CC(=O)O1 |
| SMILES (Isomeric) | CC/C(=C\C(C)C/C=C/C(=C/C(C)C(=O)C(C)C(C(C)C/C(=C/C)/C)O)/C)/C=C/C1CC=CC(=O)O1 |
| InChI | InChI=1S/C32H48O4/c1-9-22(3)19-25(6)31(34)27(8)32(35)26(7)20-23(4)13-11-14-24(5)21-28(10-2)17-18-29-15-12-16-30(33)36-29/h9,11-13,16-18,20-21,24-27,29,31,34H,10,14-15,19H2,1-8H3/b13-11+,18-17+,22-9+,23-20+,28-21+ |
| InChI Key | SZXKSXNBIHAJNK-WEODIUEZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H48O4 |
| Molecular Weight | 496.70 g/mol |
| Exact Mass | 496.35526001 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 8.60 |
| Atomic LogP (AlogP) | 7.47 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
![2D Structure of 2-[(1E,3E,7E,9E,17E)-3-ethyl-14-hydroxy-5,9,11,13,15,17-hexamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl]-2,3-dihydropyran-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/2a27f910-86a1-11ee-9392-fb5577c582b3.jpg "2D Structure of 2-[(1E,3E,7E,9E,17E)-3-ethyl-14-hydroxy-5,9,11,13,15,17-hexamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl]-2,3-dihydropyran-6-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9796 | 97.96% |
| Caco-2 | - | 0.7041 | 70.41% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.7080 | 70.80% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8293 | 82.93% |
| OATP1B3 inhibitior | + | 0.9380 | 93.80% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9881 | 98.81% |
| P-glycoprotein inhibitior | + | 0.8490 | 84.90% |
| P-glycoprotein substrate | + | 0.5786 | 57.86% |
| CYP3A4 substrate | + | 0.6542 | 65.42% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9024 | 90.24% |
| CYP3A4 inhibition | - | 0.7525 | 75.25% |
| CYP2C9 inhibition | - | 0.8735 | 87.35% |
| CYP2C19 inhibition | - | 0.7182 | 71.82% |
| CYP2D6 inhibition | - | 0.9326 | 93.26% |
| CYP1A2 inhibition | - | 0.9151 | 91.51% |
| CYP2C8 inhibition | + | 0.5407 | 54.07% |
| CYP inhibitory promiscuity | - | 0.9433 | 94.33% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8347 | 83.47% |
| Carcinogenicity (trinary) | Non-required | 0.6669 | 66.69% |
| Eye corrosion | - | 0.9652 | 96.52% |
| Eye irritation | - | 0.9449 | 94.49% |
| Skin irritation | - | 0.5972 | 59.72% |
| Skin corrosion | - | 0.9228 | 92.28% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9035 | 90.35% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.5019 | 50.19% |
| skin sensitisation | - | 0.7354 | 73.54% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | - | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6207 | 62.07% |
| Acute Oral Toxicity (c) | III | 0.5250 | 52.50% |
| Estrogen receptor binding | + | 0.7581 | 75.81% |
| Androgen receptor binding | + | 0.6072 | 60.72% |
| Thyroid receptor binding | + | 0.5683 | 56.83% |
| Glucocorticoid receptor binding | + | 0.7088 | 70.88% |
| Aromatase binding | + | 0.5203 | 52.03% |
| PPAR gamma | + | 0.6475 | 64.75% |
| Honey bee toxicity | - | 0.8429 | 84.29% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9495 | 94.95% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL5661 | O14980 | Exportin-1 |
10 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.07% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.51% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.00% | 95.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.65% | 89.34% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.43% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.05% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.37% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.01% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.17% | 90.71% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.87% | 90.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.71% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.46% | 90.00% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 80.80% | 80.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.67% | 91.07% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.35% | 99.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.34% | 92.62% |
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 | 101683888 |
| LOTUS | LTS0168314 |
| wikiData | Q105264468 |