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3-[2-(2-Ethyl-4,8-dihydroxy-1,7-dioxaspiro[2.5]octan-6-yl)hexanoyl]-2,6-dihydroxy-5-(1-methoxy-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 9e279c43-e5f4-47ef-a4eb-28c548e0aa14
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)hexanoyl]-2,6-dihydroxy-5-(1-methoxy-2-methylpropyl)benzaldehyde
SMILES (Canonical) CCCCC(C1CC(C2(C(O2)CC)C(O1)O)O)C(=O)C3=C(C(=C(C(=C3)C(C(C)C)OC)O)C=O)O
SMILES (Isomeric) CCCCC(C1CC(C2(C(O2)CC)C(O1)O)O)C(=O)C3=C(C(=C(C(=C3)C(C(C)C)OC)O)C=O)O
InChI InChI=1S/C26H38O9/c1-6-8-9-14(18-11-19(28)26(25(32)34-18)20(7-2)35-26)21(29)15-10-16(24(33-5)13(3)4)23(31)17(12-27)22(15)30/h10,12-14,18-20,24-25,28,30-32H,6-9,11H2,1-5H3
InChI Key LWPUWJBEMIDYKZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H38O9
Molecular Weight 494.60 g/mol
Exact Mass 494.25158279 g/mol
Topological Polar Surface Area (TPSA) 146.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 3.26
H-Bond Acceptor 9
H-Bond Donor 4
Rotatable Bonds 11

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)hexanoyl]-2,6-dihydroxy-5-(1-methoxy-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 + 0.8612 86.12%
Caco-2 - 0.7426 74.26%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7152 71.52%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8162 81.62%
OATP1B3 inhibitior + 0.8787 87.87%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.5457 54.57%
P-glycoprotein inhibitior - 0.5134 51.34%
P-glycoprotein substrate + 0.6407 64.07%
CYP3A4 substrate + 0.6631 66.31%
CYP2C9 substrate - 0.8037 80.37%
CYP2D6 substrate - 0.8465 84.65%
CYP3A4 inhibition + 0.5485 54.85%
CYP2C9 inhibition - 0.8284 82.84%
CYP2C19 inhibition - 0.8403 84.03%
CYP2D6 inhibition - 0.8792 87.92%
CYP1A2 inhibition - 0.8165 81.65%
CYP2C8 inhibition + 0.5931 59.31%
CYP inhibitory promiscuity - 0.9305 93.05%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6858 68.58%
Eye corrosion - 0.9876 98.76%
Eye irritation - 0.9306 93.06%
Skin irritation - 0.7485 74.85%
Skin corrosion - 0.9360 93.60%
Ames mutagenesis + 0.5163 51.63%
Human Ether-a-go-go-Related Gene inhibition - 0.6107 61.07%
Micronuclear - 0.7000 70.00%
Hepatotoxicity + 0.5448 54.48%
skin sensitisation - 0.8572 85.72%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.6696 66.96%
Acute Oral Toxicity (c) III 0.5043 50.43%
Estrogen receptor binding + 0.8021 80.21%
Androgen receptor binding + 0.7102 71.02%
Thyroid receptor binding - 0.4941 49.41%
Glucocorticoid receptor binding + 0.7824 78.24%
Aromatase binding + 0.7092 70.92%
PPAR gamma + 0.5956 59.56%
Honey bee toxicity - 0.7638 76.38%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9760 97.60%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.80% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.00% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.85% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.34% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.51% 90.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.91% 93.56%
CHEMBL3401 O75469 Pregnane X receptor 91.80% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.58% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.64% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.94% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.21% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.98% 96.61%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.21% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.08% 89.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.82% 92.88%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.70% 96.90%
CHEMBL3891 P07384 Calpain 1 85.53% 93.04%
CHEMBL340 P08684 Cytochrome P450 3A4 85.24% 91.19%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.39% 97.36%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.02% 95.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.85% 94.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.33% 96.77%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 82.24% 80.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.99% 100.00%
CHEMBL236 P41143 Delta opioid receptor 81.86% 99.35%
CHEMBL221 P23219 Cyclooxygenase-1 80.56% 90.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.03% 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 85285035
LOTUS LTS0117810
wikiData Q104171400