6-Dehydrolongilactone
| Internal ID | 4ff7767b-4a71-43ed-9ac0-f429e9545344 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | (1R,2S,3S,7S,9R,12S,13R,14R,15R,16R)-3,14,15-trihydroxy-2,6,13,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-5-ene-4,11-dione |
| SMILES (Canonical) | CC1C(C(C2C3(C(CC4C2(C1C(=O)O4)C)C(=CC(=O)C3O)C)C)O)O |
| SMILES (Isomeric) | C[C@H]1[C@H]([C@@H]([C@@H]2[C@@]3([C@@H](C[C@@H]4[C@]2([C@H]1C(=O)O4)C)C(=CC(=O)[C@H]3O)C)C)O)O |
| InChI | InChI=1S/C19H26O6/c1-7-5-10(20)16(23)18(3)9(7)6-11-19(4)12(17(24)25-11)8(2)13(21)14(22)15(18)19/h5,8-9,11-16,21-23H,6H2,1-4H3/t8-,9+,11-,12-,13-,14+,15-,16-,18+,19+/m1/s1 |
| InChI Key | JJLATIPWCGZWOR-VCUMBKPSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H26O6 |
| Molecular Weight | 350.40 g/mol |
| Exact Mass | 350.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 0.44 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9680 | 96.80% |
| Caco-2 | - | 0.7913 | 79.13% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7236 | 72.36% |
| OATP2B1 inhibitior | - | 0.8586 | 85.86% |
| OATP1B1 inhibitior | + | 0.8785 | 87.85% |
| OATP1B3 inhibitior | + | 0.9510 | 95.10% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8795 | 87.95% |
| P-glycoprotein inhibitior | - | 0.8233 | 82.33% |
| P-glycoprotein substrate | + | 0.5405 | 54.05% |
| CYP3A4 substrate | + | 0.6473 | 64.73% |
| CYP2C9 substrate | - | 0.7791 | 77.91% |
| CYP2D6 substrate | - | 0.8928 | 89.28% |
| CYP3A4 inhibition | - | 0.8516 | 85.16% |
| CYP2C9 inhibition | - | 0.8968 | 89.68% |
| CYP2C19 inhibition | - | 0.8891 | 88.91% |
| CYP2D6 inhibition | - | 0.9094 | 90.94% |
| CYP1A2 inhibition | - | 0.7782 | 77.82% |
| CYP2C8 inhibition | - | 0.8804 | 88.04% |
| CYP inhibitory promiscuity | - | 0.8159 | 81.59% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4002 | 40.02% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.9573 | 95.73% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.8632 | 86.32% |
| Ames mutagenesis | - | 0.6964 | 69.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5641 | 56.41% |
| Micronuclear | - | 0.5141 | 51.41% |
| Hepatotoxicity | + | 0.5835 | 58.35% |
| skin sensitisation | - | 0.7252 | 72.52% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.7275 | 72.75% |
| Acute Oral Toxicity (c) | III | 0.5299 | 52.99% |
| Estrogen receptor binding | + | 0.7262 | 72.62% |
| Androgen receptor binding | + | 0.5942 | 59.42% |
| Thyroid receptor binding | - | 0.4894 | 48.94% |
| Glucocorticoid receptor binding | + | 0.6459 | 64.59% |
| Aromatase binding | - | 0.6357 | 63.57% |
| PPAR gamma | - | 0.5441 | 54.41% |
| Honey bee toxicity | - | 0.8596 | 85.96% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9672 | 96.72% |
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 | 94.09% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.78% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.51% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.35% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.70% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.73% | 99.23% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 84.98% | 86.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.58% | 97.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.39% | 93.99% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.30% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.56% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.60% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.94% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 102377055 |
| NPASS | NPC275537 |
| LOTUS | LTS0191847 |
| wikiData | Q105129711 |