(3Z,5R)-3-[(4E,8E)-4,8-dimethyl-11-(5-oxo-2H-furan-3-yl)undeca-4,8-dienylidene]-5-(2-methylprop-1-enyl)oxolan-2-one
| Internal ID | 3281c61c-3f1b-4b67-bb1c-1a9ba14911db |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (3Z,5R)-3-[(4E,8E)-4,8-dimethyl-11-(5-oxo-2H-furan-3-yl)undeca-4,8-dienylidene]-5-(2-methylprop-1-enyl)oxolan-2-one |
| SMILES (Canonical) | CC(=CC1CC(=CCCC(=CCCC(=CCCC2=CC(=O)OC2)C)C)C(=O)O1)C |
| SMILES (Isomeric) | CC(=C[C@H]1C/C(=C/CC/C(=C/CC/C(=C/CCC2=CC(=O)OC2)/C)/C)/C(=O)O1)C |
| InChI | InChI=1S/C25H34O4/c1-18(2)14-23-16-22(25(27)29-23)13-7-11-20(4)9-5-8-19(3)10-6-12-21-15-24(26)28-17-21/h9-10,13-15,23H,5-8,11-12,16-17H2,1-4H3/b19-10+,20-9+,22-13-/t23-/m0/s1 |
| InChI Key | HMIMYYCYXSOXED-DDHJGKLOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H34O4 |
| Molecular Weight | 398.50 g/mol |
| Exact Mass | 398.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 5.91 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of (3Z,5R)-3-[(4E,8E)-4,8-dimethyl-11-(5-oxo-2H-furan-3-yl)undeca-4,8-dienylidene]-5-(2-methylprop-1-enyl)oxolan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/1b7a4bf0-864f-11ee-aef0-297f83e4e7af.jpg "2D Structure of (3Z,5R)-3-[(4E,8E)-4,8-dimethyl-11-(5-oxo-2H-furan-3-yl)undeca-4,8-dienylidene]-5-(2-methylprop-1-enyl)oxolan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9839 | 98.39% |
| Caco-2 | - | 0.5747 | 57.47% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8055 | 80.55% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8971 | 89.71% |
| OATP1B3 inhibitior | + | 0.9332 | 93.32% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.8923 | 89.23% |
| P-glycoprotein inhibitior | + | 0.8306 | 83.06% |
| P-glycoprotein substrate | - | 0.6492 | 64.92% |
| CYP3A4 substrate | + | 0.6025 | 60.25% |
| CYP2C9 substrate | + | 0.5975 | 59.75% |
| CYP2D6 substrate | - | 0.9089 | 90.89% |
| CYP3A4 inhibition | - | 0.7160 | 71.60% |
| CYP2C9 inhibition | - | 0.8056 | 80.56% |
| CYP2C19 inhibition | - | 0.8342 | 83.42% |
| CYP2D6 inhibition | - | 0.8765 | 87.65% |
| CYP1A2 inhibition | - | 0.6500 | 65.00% |
| CYP2C8 inhibition | - | 0.7542 | 75.42% |
| CYP inhibitory promiscuity | - | 0.9009 | 90.09% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8928 | 89.28% |
| Carcinogenicity (trinary) | Non-required | 0.6487 | 64.87% |
| Eye corrosion | - | 0.9675 | 96.75% |
| Eye irritation | - | 0.8464 | 84.64% |
| Skin irritation | - | 0.5887 | 58.87% |
| Skin corrosion | - | 0.9557 | 95.57% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6643 | 66.43% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.7947 | 79.47% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.5767 | 57.67% |
| Acute Oral Toxicity (c) | III | 0.6997 | 69.97% |
| Estrogen receptor binding | - | 0.4747 | 47.47% |
| Androgen receptor binding | + | 0.5247 | 52.47% |
| Thyroid receptor binding | + | 0.5980 | 59.80% |
| Glucocorticoid receptor binding | + | 0.7036 | 70.36% |
| Aromatase binding | - | 0.5908 | 59.08% |
| PPAR gamma | + | 0.6524 | 65.24% |
| Honey bee toxicity | - | 0.6304 | 63.04% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9867 | 98.67% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.50% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.44% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.78% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.47% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.79% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.74% | 99.23% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 86.10% | 92.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.05% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.08% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.18% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.38% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.12% | 99.17% |
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 | 162966331 |
| LOTUS | LTS0166316 |
| wikiData | Q105030527 |