Ebelactone B
| Internal ID | df00f5f1-6628-4f5e-b95c-92befa8dcac3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (3S,4S)-3-ethyl-4-[(E,2S,6R,8S,9R,10R)-9-hydroxy-4,6,8,10-tetramethyl-7-oxododec-4-en-2-yl]oxetan-2-one |
| SMILES (Canonical) | CCC1C(OC1=O)C(C)CC(=CC(C)C(=O)C(C)C(C(C)CC)O)C |
| SMILES (Isomeric) | CC[C@H]1[C@@H](OC1=O)[C@@H](C)C/C(=C/[C@@H](C)C(=O)[C@@H](C)[C@@H]([C@H](C)CC)O)/C |
| InChI | InChI=1S/C21H36O4/c1-8-13(4)18(22)16(7)19(23)14(5)10-12(3)11-15(6)20-17(9-2)21(24)25-20/h10,13-18,20,22H,8-9,11H2,1-7H3/b12-10+/t13-,14-,15+,16+,17+,18-,20+/m1/s1 |
| InChI Key | UNBMQQNYLCPCHS-VYNDPHDASA-N |
| Popularity | 28 references in papers |
| Molecular Formula | C21H36O4 |
| Molecular Weight | 352.50 g/mol |
| Exact Mass | 352.26135963 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 4.16 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| NSC 335651 |
| Ebelactone |
| SCHEMBL4371831 |
| SCHEMBL4371834 |
| CHEMBL1905558 |
| DTXSID201317957 |
| CCG-208201 |
| 2-ethyl-3,11-dihydroxy-4,6,8,10,12-pentamethyl-9-oxo-tetradecenoic 1,3-lactone |
| NCGC00163546-01 |
| 2-Oxetanone, 3-ethyl-4-(8-hydroxy-1,3,5,7,9-pentamethyl-6-oxo-3-undecenyl)-, (3S-(3-alpha,4-beta(1R*,3E,5S*,7R*,8S*,9S*)))- |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9672 | 96.72% |
| Caco-2 | + | 0.5609 | 56.09% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6760 | 67.60% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.8692 | 86.92% |
| OATP1B3 inhibitior | + | 0.9414 | 94.14% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.7212 | 72.12% |
| P-glycoprotein inhibitior | - | 0.4941 | 49.41% |
| P-glycoprotein substrate | - | 0.7330 | 73.30% |
| CYP3A4 substrate | + | 0.5228 | 52.28% |
| CYP2C9 substrate | - | 0.8092 | 80.92% |
| CYP2D6 substrate | - | 0.8549 | 85.49% |
| CYP3A4 inhibition | - | 0.9014 | 90.14% |
| CYP2C9 inhibition | - | 0.7777 | 77.77% |
| CYP2C19 inhibition | - | 0.6623 | 66.23% |
| CYP2D6 inhibition | - | 0.9218 | 92.18% |
| CYP1A2 inhibition | - | 0.8665 | 86.65% |
| CYP2C8 inhibition | - | 0.8742 | 87.42% |
| CYP inhibitory promiscuity | - | 0.9365 | 93.65% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7258 | 72.58% |
| Carcinogenicity (trinary) | Non-required | 0.4401 | 44.01% |
| Eye corrosion | - | 0.9536 | 95.36% |
| Eye irritation | - | 0.9422 | 94.22% |
| Skin irritation | - | 0.5883 | 58.83% |
| Skin corrosion | - | 0.9155 | 91.55% |
| Ames mutagenesis | - | 0.6354 | 63.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6620 | 66.20% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.5942 | 59.42% |
| skin sensitisation | - | 0.6672 | 66.72% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.8031 | 80.31% |
| Acute Oral Toxicity (c) | III | 0.5735 | 57.35% |
| Estrogen receptor binding | - | 0.5273 | 52.73% |
| Androgen receptor binding | + | 0.5371 | 53.71% |
| Thyroid receptor binding | + | 0.5358 | 53.58% |
| Glucocorticoid receptor binding | - | 0.5949 | 59.49% |
| Aromatase binding | - | 0.7063 | 70.63% |
| PPAR gamma | - | 0.7357 | 73.57% |
| Honey bee toxicity | - | 0.7970 | 79.70% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.8400 | 84.00% |
| Fish aquatic toxicity | + | 0.9752 | 97.52% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 93.51% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.10% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.21% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.24% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.93% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.41% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.35% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.12% | 94.45% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.04% | 98.59% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.96% | 91.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.41% | 89.34% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.38% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.91% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 6436821 |
| LOTUS | LTS0269020 |
| wikiData | Q76386370 |