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3-[2-(2-Ethyl-4,8-dihydroxy-1,7-dioxaspiro[2.5]octan-6-yl)pentanoyl]-2,6-dihydroxy-5-(1-hydroxy-2-methylpropyl)benzaldehyde

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 afa4b076-fbc3-44c3-bec8-1c813287ae3d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name 3-[2-(2-ethyl-4,8-dihydroxy-1,7-dioxaspiro[2.5]octan-6-yl)pentanoyl]-2,6-dihydroxy-5-(1-hydroxy-2-methylpropyl)benzaldehyde
SMILES (Canonical) CCCC(C1CC(C2(C(O2)CC)C(O1)O)O)C(=O)C3=C(C(=C(C(=C3)C(C(C)C)O)O)C=O)O
SMILES (Isomeric) CCCC(C1CC(C2(C(O2)CC)C(O1)O)O)C(=O)C3=C(C(=C(C(=C3)C(C(C)C)O)O)C=O)O
InChI InChI=1S/C24H34O9/c1-5-7-12(16-9-17(26)24(23(31)32-16)18(6-2)33-24)20(28)14-8-13(19(27)11(3)4)21(29)15(10-25)22(14)30/h8,10-12,16-19,23,26-27,29-31H,5-7,9H2,1-4H3
InChI Key SNQJUQWKKLKOID-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C24H34O9
Molecular Weight 466.50 g/mol
Exact Mass 466.22028266 g/mol
Topological Polar Surface Area (TPSA) 157.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 2.21
H-Bond Acceptor 9
H-Bond Donor 5
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[2-(2-Ethyl-4,8-dihydroxy-1,7-dioxaspiro[2.5]octan-6-yl)pentanoyl]-2,6-dihydroxy-5-(1-hydroxy-2-methylpropyl)benzaldehyde

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7741 77.41%
Caco-2 - 0.7493 74.93%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7443 74.43%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8139 81.39%
OATP1B3 inhibitior + 0.8873 88.73%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.6421 64.21%
P-glycoprotein inhibitior - 0.5888 58.88%
P-glycoprotein substrate + 0.5661 56.61%
CYP3A4 substrate + 0.6231 62.31%
CYP2C9 substrate - 0.8037 80.37%
CYP2D6 substrate - 0.8465 84.65%
CYP3A4 inhibition - 0.5222 52.22%
CYP2C9 inhibition - 0.8219 82.19%
CYP2C19 inhibition - 0.8667 86.67%
CYP2D6 inhibition - 0.9063 90.63%
CYP1A2 inhibition - 0.8213 82.13%
CYP2C8 inhibition + 0.4528 45.28%
CYP inhibitory promiscuity - 0.9515 95.15%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6495 64.95%
Eye corrosion - 0.9879 98.79%
Eye irritation - 0.9399 93.99%
Skin irritation - 0.7373 73.73%
Skin corrosion - 0.9232 92.32%
Ames mutagenesis - 0.5437 54.37%
Human Ether-a-go-go-Related Gene inhibition - 0.6417 64.17%
Micronuclear - 0.7100 71.00%
Hepatotoxicity + 0.6012 60.12%
skin sensitisation - 0.8310 83.10%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.6333 63.33%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.8575 85.75%
Acute Oral Toxicity (c) III 0.5709 57.09%
Estrogen receptor binding + 0.7709 77.09%
Androgen receptor binding + 0.6831 68.31%
Thyroid receptor binding + 0.5361 53.61%
Glucocorticoid receptor binding + 0.7584 75.84%
Aromatase binding + 0.6592 65.92%
PPAR gamma + 0.6128 61.28%
Honey bee toxicity - 0.8044 80.44%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.7300 73.00%
Fish aquatic toxicity + 0.9719 97.19%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.16% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 96.59% 96.61%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.54% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.34% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.63% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.31% 90.71%
CHEMBL3401 O75469 Pregnane X receptor 92.36% 94.73%
CHEMBL221 P23219 Cyclooxygenase-1 91.74% 90.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.39% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.61% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.02% 93.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.96% 89.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.48% 96.00%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 86.90% 95.58%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.56% 97.09%
CHEMBL2094135 Q96BI3 Gamma-secretase 85.97% 98.05%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.79% 97.25%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 85.05% 80.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.55% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.23% 96.90%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.02% 92.88%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.14% 91.24%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.94% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.01% 86.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.84% 100.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 9804565
LOTUS LTS0006389
wikiData Q105256633