Panaxynol linoleate

Details

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Internal ID 72316e4c-1f07-4e42-bfe3-2807145d4978
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives
IUPAC Name [(9E)-heptadeca-1,9-dien-4,6-diyn-3-yl] (9E,12Z)-octadeca-9,12-dienoate
SMILES (Canonical) CCCCCCCC=CCC#CC#CC(C=C)OC(=O)CCCCCCCC=CCC=CCCCCC
SMILES (Isomeric) CCCCCCC/C=C/CC#CC#CC(C=C)OC(=O)CCCCCCC/C=C/C/C=C\CCCCC
InChI InChI=1S/C35H54O2/c1-4-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35(36)37-34(6-3)32-30-28-26-24-22-18-16-14-12-10-8-5-2/h6,13,15,18-20,22,34H,3-5,7-12,14,16-17,21,23-25,27,29,31,33H2,1-2H3/b15-13-,20-19+,22-18+
InChI Key QALUBIVHAOUQRD-XEJKXIQKSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C35H54O2
Molecular Weight 506.80 g/mol
Exact Mass 506.412380961 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 12.90
Atomic LogP (AlogP) 10.21
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 23

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Panaxynol linoleate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9950 99.50%
Caco-2 - 0.7656 76.56%
Blood Brain Barrier + 0.9250 92.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Plasma membrane 0.6310 63.10%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7366 73.66%
OATP1B3 inhibitior + 0.8947 89.47%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.7783 77.83%
P-glycoprotein inhibitior + 0.7301 73.01%
P-glycoprotein substrate - 0.7071 70.71%
CYP3A4 substrate + 0.5634 56.34%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8651 86.51%
CYP3A4 inhibition - 0.7750 77.50%
CYP2C9 inhibition - 0.8816 88.16%
CYP2C19 inhibition - 0.8267 82.67%
CYP2D6 inhibition - 0.9319 93.19%
CYP1A2 inhibition + 0.6591 65.91%
CYP2C8 inhibition + 0.5594 55.94%
CYP inhibitory promiscuity - 0.6745 67.45%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.5600 56.00%
Carcinogenicity (trinary) Non-required 0.6765 67.65%
Eye corrosion + 0.8558 85.58%
Eye irritation - 0.8557 85.57%
Skin irritation + 0.5321 53.21%
Skin corrosion - 0.9826 98.26%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8125 81.25%
Micronuclear - 0.9600 96.00%
Hepatotoxicity + 0.5125 51.25%
skin sensitisation + 0.9375 93.75%
Respiratory toxicity - 0.7667 76.67%
Reproductive toxicity - 0.9880 98.80%
Mitochondrial toxicity - 1.0000 100.00%
Nephrotoxicity + 0.4496 44.96%
Acute Oral Toxicity (c) III 0.8327 83.27%
Estrogen receptor binding + 0.7768 77.68%
Androgen receptor binding - 0.6343 63.43%
Thyroid receptor binding + 0.5294 52.94%
Glucocorticoid receptor binding + 0.5400 54.00%
Aromatase binding - 0.5143 51.43%
PPAR gamma - 0.5491 54.91%
Honey bee toxicity - 0.8809 88.09%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.7878 78.78%
Fish aquatic toxicity + 0.9888 98.88%

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
CHEMBL3060 Q9Y345 Glycine transporter 2 98.62% 99.17%
CHEMBL2581 P07339 Cathepsin D 96.88% 98.95%
CHEMBL230 P35354 Cyclooxygenase-2 95.26% 89.63%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.25% 96.09%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 92.92% 85.94%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 92.27% 92.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.05% 94.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.71% 93.56%
CHEMBL1781 P11387 DNA topoisomerase I 85.32% 97.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 84.87% 97.29%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.14% 96.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.05% 92.86%
CHEMBL340 P08684 Cytochrome P450 3A4 82.96% 91.19%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.38% 94.33%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 81.86% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.56% 100.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.02% 96.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.41% 86.33%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 80.35% 91.81%

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.
Panax ginseng

Cross-Links

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PubChem 131753057
LOTUS LTS0182590
wikiData Q105217511