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Luminacin G2

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID d3e7f8c1-f01f-44f3-aff8-55248c0b6b35
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]hexanoyl]-2,6-dihydroxy-5-(2-methylpropyl)benzaldehyde
SMILES (Canonical) CCCCC(C1CC(C2(C(O2)CC)C(O1)O)O)C(=O)C3=C(C(=C(C(=C3)CC(C)C)O)C=O)O
SMILES (Isomeric) CCCCC(C1C[C@H](C2([C@@H](O2)CC)[C@@H](O1)O)O)C(=O)C3=C(C(=C(C(=C3)CC(C)C)O)C=O)O
InChI InChI=1S/C25H36O8/c1-5-7-8-15(18-11-19(27)25(24(31)32-18)20(6-2)33-25)22(29)16-10-14(9-13(3)4)21(28)17(12-26)23(16)30/h10,12-13,15,18-20,24,27-28,30-31H,5-9,11H2,1-4H3/t15?,18?,19-,20+,24-,25?/m1/s1
InChI Key MCZMNWYYIJABPO-BXWWUWCWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H36O8
Molecular Weight 464.50 g/mol
Exact Mass 464.24101810 g/mol
Topological Polar Surface Area (TPSA) 137.00 Ų
XlogP 4.40
Atomic LogP (AlogP) 3.11
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 10

Synonyms

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3-[2-[(2S,4R,8R)-2-ethyl-4,8-dihydroxy-1,7-dioxaspiro[2.5]octan-6-yl]hexanoyl]-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)hexanoyl)-2,6-dihydroxy-5-(2-methylpropyl)benzaldehyde
RefChem:154287
251449-97-5
CHEBI:197733

2D Structure

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2D Structure of Luminacin G2

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8932 89.32%
Caco-2 - 0.6508 65.08%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7119 71.19%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8078 80.78%
OATP1B3 inhibitior - 0.2179 21.79%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.4811 48.11%
P-glycoprotein inhibitior - 0.5678 56.78%
P-glycoprotein substrate + 0.5250 52.50%
CYP3A4 substrate + 0.6438 64.38%
CYP2C9 substrate - 0.8037 80.37%
CYP2D6 substrate - 0.8465 84.65%
CYP3A4 inhibition + 0.5240 52.40%
CYP2C9 inhibition - 0.8328 83.28%
CYP2C19 inhibition - 0.8580 85.80%
CYP2D6 inhibition - 0.9182 91.82%
CYP1A2 inhibition - 0.8047 80.47%
CYP2C8 inhibition + 0.5583 55.83%
CYP inhibitory promiscuity - 0.9602 96.02%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6912 69.12%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9449 94.49%
Skin irritation - 0.7170 71.70%
Skin corrosion - 0.9208 92.08%
Ames mutagenesis - 0.5437 54.37%
Human Ether-a-go-go-Related Gene inhibition - 0.5359 53.59%
Micronuclear - 0.7300 73.00%
Hepatotoxicity + 0.6314 63.14%
skin sensitisation - 0.8449 84.49%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.6932 69.32%
Acute Oral Toxicity (c) III 0.5014 50.14%
Estrogen receptor binding + 0.7415 74.15%
Androgen receptor binding + 0.7388 73.88%
Thyroid receptor binding - 0.5133 51.33%
Glucocorticoid receptor binding + 0.7668 76.68%
Aromatase binding + 0.6638 66.38%
PPAR gamma + 0.5826 58.26%
Honey bee toxicity - 0.8016 80.16%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9878 98.78%

Targets

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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 97.71% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.26% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 95.93% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.40% 96.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.53% 90.71%
CHEMBL221 P23219 Cyclooxygenase-1 94.26% 90.17%
CHEMBL3401 O75469 Pregnane X receptor 93.45% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.41% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.85% 94.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.74% 93.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.92% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.71% 89.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 88.20% 92.88%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.38% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 87.17% 91.19%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.32% 99.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.25% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.64% 95.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.62% 96.90%
CHEMBL230 P35354 Cyclooxygenase-2 84.84% 89.63%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.39% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.00% 86.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.32% 93.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.07% 100.00%
CHEMBL3891 P07384 Calpain 1 82.75% 93.04%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.68% 96.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.83% 91.24%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 81.05% 92.32%
CHEMBL2514 O95665 Neurotensin receptor 2 80.35% 100.00%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 80.27% 80.33%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 139583146
LOTUS LTS0163080
wikiData Q75053476