2-hydroxy-3-(4,8,12-trimethyl-10-oxotrideca-3,7,11-trienyl)-2H-furan-5-one
| Internal ID | 3610c4e4-a1a9-43a8-8796-400491b6cf5e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | 2-hydroxy-3-(4,8,12-trimethyl-10-oxotrideca-3,7,11-trienyl)-2H-furan-5-one |
| SMILES (Canonical) | CC(=CC(=O)CC(=CCCC(=CCCC1=CC(=O)OC1O)C)C)C |
| SMILES (Isomeric) | CC(=CC(=O)CC(=CCCC(=CCCC1=CC(=O)OC1O)C)C)C |
| InChI | InChI=1S/C20H28O4/c1-14(2)11-18(21)12-16(4)9-5-7-15(3)8-6-10-17-13-19(22)24-20(17)23/h8-9,11,13,20,23H,5-7,10,12H2,1-4H3 |
| InChI Key | HKXSZCCCUPZPMV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O4 |
| Molecular Weight | 332.40 g/mol |
| Exact Mass | 332.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.17 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9649 | 96.49% |
| Caco-2 | + | 0.4883 | 48.83% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7953 | 79.53% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.8735 | 87.35% |
| OATP1B3 inhibitior | + | 0.8750 | 87.50% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.5603 | 56.03% |
| P-glycoprotein inhibitior | - | 0.5449 | 54.49% |
| P-glycoprotein substrate | - | 0.6958 | 69.58% |
| CYP3A4 substrate | + | 0.5393 | 53.93% |
| CYP2C9 substrate | - | 0.8063 | 80.63% |
| CYP2D6 substrate | - | 0.8881 | 88.81% |
| CYP3A4 inhibition | - | 0.6893 | 68.93% |
| CYP2C9 inhibition | - | 0.7891 | 78.91% |
| CYP2C19 inhibition | - | 0.7033 | 70.33% |
| CYP2D6 inhibition | - | 0.9258 | 92.58% |
| CYP1A2 inhibition | - | 0.6535 | 65.35% |
| CYP2C8 inhibition | - | 0.8835 | 88.35% |
| CYP inhibitory promiscuity | - | 0.9100 | 91.00% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9128 | 91.28% |
| Carcinogenicity (trinary) | Non-required | 0.6772 | 67.72% |
| Eye corrosion | - | 0.9744 | 97.44% |
| Eye irritation | - | 0.8618 | 86.18% |
| Skin irritation | + | 0.4946 | 49.46% |
| Skin corrosion | - | 0.9399 | 93.99% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6900 | 69.00% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.7977 | 79.77% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5503 | 55.03% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.4513 | 45.13% |
| Acute Oral Toxicity (c) | II | 0.3905 | 39.05% |
| Estrogen receptor binding | - | 0.5298 | 52.98% |
| Androgen receptor binding | - | 0.6966 | 69.66% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.5398 | 53.98% |
| Aromatase binding | - | 0.5145 | 51.45% |
| PPAR gamma | + | 0.7183 | 71.83% |
| Honey bee toxicity | - | 0.8580 | 85.80% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9886 | 98.86% |
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 | 94.78% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.47% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.70% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.37% | 89.34% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.06% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.48% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.61% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.36% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.34% | 89.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.85% | 94.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.99% | 90.71% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.15% | 98.59% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 74052481 |
| LOTUS | LTS0141770 |
| wikiData | Q105030014 |