Luminacin G1
| Internal ID | f59a928b-37ed-4ddf-a7e5-201f733ba9d3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 3-[2-[(2S,4R,8R)-2-ethyl-4,8-dihydroxy-1,7-dioxaspiro[2.5]octan-6-yl]-4-methylpentanoyl]-2,6-dihydroxy-5-(2-methylpropyl)benzaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H36O8/c1-6-20-25(33-20)19(27)10-18(32-24(25)31)15(8-13(4)5)22(29)16-9-14(7-12(2)3)21(28)17(11-26)23(16)30/h9,11-13,15,18-20,24,27-28,30-31H,6-8,10H2,1-5H3/t15?,18?,19-,20+,24-,25?/m1/s1 |
| InChI Key | FJDKQPODZMCELQ-BXWWUWCWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H36O8 |
| Molecular Weight | 464.50 g/mol |
| Exact Mass | 464.24101810 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 2.97 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 9 |
| 3-[2-[(2S,4R,8R)-2-ethyl-4,8-dihydroxy-1,7-dioxaspiro[2.5]octan-6-yl]-4-methylpentanoyl]-2,6-dihydroxy-5-(2-methylpropyl)benzaldehyde |
| 3-(2-((2S,4R,8R)-2-ethyl-4,8-dihydroxy-1,7-dioxaspiro(2.5)octan-6-yl)-4-methylpentanoyl)-2,6-dihydroxy-5-(2-methylpropyl)benzaldehyde |
| RefChem:154286 |
| 251449-96-4 |
| CHEBI:215145 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8513 | 85.13% |
| Caco-2 | - | 0.7203 | 72.03% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6665 | 66.65% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7986 | 79.86% |
| OATP1B3 inhibitior | + | 0.8447 | 84.47% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.5414 | 54.14% |
| P-glycoprotein inhibitior | - | 0.5423 | 54.23% |
| P-glycoprotein substrate | + | 0.5376 | 53.76% |
| CYP3A4 substrate | + | 0.6228 | 62.28% |
| CYP2C9 substrate | - | 0.8037 | 80.37% |
| CYP2D6 substrate | - | 0.8465 | 84.65% |
| CYP3A4 inhibition | - | 0.5519 | 55.19% |
| CYP2C9 inhibition | - | 0.8207 | 82.07% |
| CYP2C19 inhibition | - | 0.8507 | 85.07% |
| CYP2D6 inhibition | - | 0.9175 | 91.75% |
| CYP1A2 inhibition | - | 0.8264 | 82.64% |
| CYP2C8 inhibition | + | 0.5377 | 53.77% |
| CYP inhibitory promiscuity | - | 0.9583 | 95.83% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6244 | 62.44% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.9344 | 93.44% |
| Skin irritation | - | 0.7520 | 75.20% |
| Skin corrosion | - | 0.9205 | 92.05% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6656 | 66.56% |
| Micronuclear | - | 0.5741 | 57.41% |
| Hepatotoxicity | + | 0.6870 | 68.70% |
| skin sensitisation | - | 0.8137 | 81.37% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7809 | 78.09% |
| Acute Oral Toxicity (c) | III | 0.5031 | 50.31% |
| Estrogen receptor binding | + | 0.7958 | 79.58% |
| Androgen receptor binding | + | 0.7339 | 73.39% |
| Thyroid receptor binding | - | 0.4891 | 48.91% |
| Glucocorticoid receptor binding | + | 0.7672 | 76.72% |
| Aromatase binding | + | 0.7397 | 73.97% |
| PPAR gamma | + | 0.6306 | 63.06% |
| Honey bee toxicity | - | 0.7386 | 73.86% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9829 | 98.29% |
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 | 97.88% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.28% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.70% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.87% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.40% | 96.61% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.41% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.23% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.22% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.26% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.02% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.93% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.63% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.54% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.22% | 97.25% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 85.89% | 98.05% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.84% | 96.90% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 84.73% | 85.31% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.51% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.26% | 95.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.10% | 96.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.12% | 92.88% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 81.65% | 98.11% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.02% | 94.33% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.36% | 91.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139587301 |
| LOTUS | LTS0248787 |
| wikiData | Q77562425 |