Luffariolide G
| Internal ID | e0e466b1-d150-4d49-9884-87ac84139c85 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | 2-[(2Z,5E)-7-hydroxy-3-(hydroxymethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,5-dienyl]-3-(hydroxymethyl)-2H-furan-5-one |
| SMILES (Canonical) | CC1=C(C(CCC1)(C)C)CCC(C)(C=CCC(=CCC2C(=CC(=O)O2)CO)CO)O |
| SMILES (Isomeric) | CC1=C(C(CCC1)(C)C)CCC(C)(/C=C/C/C(=C/CC2C(=CC(=O)O2)CO)/CO)O |
| InChI | InChI=1S/C25H38O5/c1-18-7-5-12-24(2,3)21(18)11-14-25(4,29)13-6-8-19(16-26)9-10-22-20(17-27)15-23(28)30-22/h6,9,13,15,22,26-27,29H,5,7-8,10-12,14,16-17H2,1-4H3/b13-6+,19-9- |
| InChI Key | BTSJKOQHESKBDD-MAYWLHCHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H38O5 |
| Molecular Weight | 418.60 g/mol |
| Exact Mass | 418.27192431 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 4.14 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 10 |
| 147663-79-4 |
| 2-[(2Z,5E)-7-hydroxy-3-(hydroxymethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,5-dienyl]-3-(hydroxymethyl)-2H-furan-5-one |
| 2(5H)-Furanone, 5-(7-hydroxy-3-(hydroxymethyl)-7-methyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,5-nonadienyl)-4-(hydroxymethyl)- |
| 2-((2Z,5E)-7-hydroxy-3-(hydroxymethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,5-dienyl)-3-(hydroxymethyl)-2H-furan-5-one |
| RefChem:154260 |
| CHEMBL483622 |
| AKOS040752728 |
| T32941 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9599 | 95.99% |
| Caco-2 | + | 0.5052 | 50.52% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8187 | 81.87% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7355 | 73.55% |
| OATP1B3 inhibitior | + | 0.9323 | 93.23% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.9663 | 96.63% |
| P-glycoprotein inhibitior | - | 0.4508 | 45.08% |
| P-glycoprotein substrate | - | 0.5872 | 58.72% |
| CYP3A4 substrate | + | 0.6681 | 66.81% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9061 | 90.61% |
| CYP3A4 inhibition | - | 0.7638 | 76.38% |
| CYP2C9 inhibition | - | 0.8524 | 85.24% |
| CYP2C19 inhibition | - | 0.8749 | 87.49% |
| CYP2D6 inhibition | - | 0.9382 | 93.82% |
| CYP1A2 inhibition | - | 0.8797 | 87.97% |
| CYP2C8 inhibition | + | 0.4592 | 45.92% |
| CYP inhibitory promiscuity | - | 0.9021 | 90.21% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9428 | 94.28% |
| Carcinogenicity (trinary) | Non-required | 0.5728 | 57.28% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.9290 | 92.90% |
| Skin irritation | - | 0.6179 | 61.79% |
| Skin corrosion | - | 0.9589 | 95.89% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6813 | 68.13% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8319 | 83.19% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7524 | 75.24% |
| Acute Oral Toxicity (c) | III | 0.5073 | 50.73% |
| Estrogen receptor binding | + | 0.7505 | 75.05% |
| Androgen receptor binding | + | 0.5971 | 59.71% |
| Thyroid receptor binding | + | 0.6782 | 67.82% |
| Glucocorticoid receptor binding | + | 0.7807 | 78.07% |
| Aromatase binding | + | 0.6837 | 68.37% |
| PPAR gamma | + | 0.6983 | 69.83% |
| Honey bee toxicity | - | 0.8382 | 83.82% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9579 | 95.79% |
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 | 98.30% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.79% | 97.25% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 96.74% | 89.63% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.03% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.23% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.13% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.09% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.24% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.65% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.12% | 100.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.04% | 93.99% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.21% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.37% | 95.89% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 84.39% | 96.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.12% | 94.45% |
| CHEMBL240 | Q12809 | HERG | 83.84% | 89.76% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.42% | 92.62% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.61% | 90.08% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.31% | 97.79% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.13% | 88.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.51% | 93.40% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 80.20% | 99.43% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 6444273 |
| LOTUS | LTS0074281 |
| wikiData | Q104945841 |