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9,12-Octadecadienoic acid (9Z,12Z)-, [8-formyl-3,4-dihydro-5-methoxy-2-methyl-2-(4-methyl-2-oxo-3-pentenyl)-2H-1-benzopyran-7-yl]methyl ester

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 afb9ce5d-0fc7-4ad1-aa6b-e7a316f0c0bd
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives
IUPAC Name [8-formyl-5-methoxy-2-methyl-2-(4-methyl-2-oxopent-3-enyl)-3,4-dihydrochromen-7-yl]methyl octadeca-9,12-dienoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H54O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-35(40)42-28-30-25-34(41-5)32-22-23-37(4,26-31(39)24-29(2)3)43-36(32)33(30)27-38/h10-11,13-14,24-25,27H,6-9,12,15-23,26,28H2,1-5H3
InChI Key WQODVCURNLADTH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H54O6
Molecular Weight 594.80 g/mol
Exact Mass 594.39203944 g/mol
Topological Polar Surface Area (TPSA) 78.90 Ų
XlogP 9.50
Atomic LogP (AlogP) 9.37
H-Bond Acceptor 6
H-Bond Donor 0
Rotatable Bonds 21

Synonyms

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141973-37-7
9,12-Octadecadienoic acid (9Z,12Z)-, [8-formyl-3,4-dihydro-5-methoxy-2-methyl-2-(4-methyl-2-oxo-3-pentenyl)-2H-1-benzopyran-7-yl]methyl ester

2D Structure

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2D Structure of 9,12-Octadecadienoic acid (9Z,12Z)-, [8-formyl-3,4-dihydro-5-methoxy-2-methyl-2-(4-methyl-2-oxo-3-pentenyl)-2H-1-benzopyran-7-yl]methyl ester

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9931 99.31%
Caco-2 - 0.7220 72.20%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.8546 85.46%
OATP2B1 inhibitior - 0.8579 85.79%
OATP1B1 inhibitior + 0.7425 74.25%
OATP1B3 inhibitior + 0.9593 95.93%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9705 97.05%
P-glycoprotein inhibitior + 0.8201 82.01%
P-glycoprotein substrate + 0.5870 58.70%
CYP3A4 substrate + 0.6963 69.63%
CYP2C9 substrate - 0.6083 60.83%
CYP2D6 substrate - 0.8665 86.65%
CYP3A4 inhibition - 0.5268 52.68%
CYP2C9 inhibition - 0.6912 69.12%
CYP2C19 inhibition + 0.7743 77.43%
CYP2D6 inhibition - 0.8909 89.09%
CYP1A2 inhibition + 0.6997 69.97%
CYP2C8 inhibition + 0.8072 80.72%
CYP inhibitory promiscuity + 0.5711 57.11%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.7020 70.20%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.9111 91.11%
Skin irritation - 0.8141 81.41%
Skin corrosion - 0.9696 96.96%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6615 66.15%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.6226 62.26%
skin sensitisation - 0.8235 82.35%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.5706 57.06%
Acute Oral Toxicity (c) III 0.4828 48.28%
Estrogen receptor binding + 0.8134 81.34%
Androgen receptor binding + 0.7562 75.62%
Thyroid receptor binding - 0.5689 56.89%
Glucocorticoid receptor binding + 0.7368 73.68%
Aromatase binding + 0.5337 53.37%
PPAR gamma - 0.5080 50.80%
Honey bee toxicity - 0.8265 82.65%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.7578 75.78%
Fish aquatic toxicity + 1.0000 100.00%

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 99.13% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.45% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.96% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.73% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.08% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.86% 95.56%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 93.02% 92.08%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.94% 89.00%
CHEMBL2581 P07339 Cathepsin D 92.61% 98.95%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.67% 96.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.11% 92.94%
CHEMBL340 P08684 Cytochrome P450 3A4 89.74% 91.19%
CHEMBL239 Q07869 Peroxisome proliferator-activated receptor alpha 88.64% 90.75%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.26% 92.62%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 85.67% 82.38%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.28% 94.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.27% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.75% 89.50%
CHEMBL3891 P07384 Calpain 1 83.97% 93.04%
CHEMBL230 P35354 Cyclooxygenase-2 83.88% 89.63%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.37% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 81.83% 94.73%
CHEMBL2664 P23526 Adenosylhomocysteinase 81.31% 86.67%
CHEMBL5255 O00206 Toll-like receptor 4 81.04% 92.50%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 80.86% 89.05%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.70% 91.07%

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 85136934
LOTUS LTS0154226
wikiData Q105310881