Panaxydol linoleate

Details

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Internal ID d8221dd9-cd1d-4537-a5ec-240089ed5d73
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives
IUPAC Name 8-(3-heptyloxiran-2-yl)oct-1-en-4,6-diyn-3-yl (9E,12E)-octadeca-9,12-dienoate
SMILES (Canonical) CCCCCCCC1C(O1)CC#CC#CC(C=C)OC(=O)CCCCCCCC=CCC=CCCCCC
SMILES (Isomeric) CCCCCCCC1C(O1)CC#CC#CC(C=C)OC(=O)CCCCCCC/C=C/C/C=C/CCCCC
InChI InChI=1S/C35H54O3/c1-4-7-9-11-12-13-14-15-16-17-18-19-20-22-27-31-35(36)37-32(6-3)28-24-23-26-30-34-33(38-34)29-25-21-10-8-5-2/h6,12-13,15-16,32-34H,3-5,7-11,14,17-22,25,27,29-31H2,1-2H3/b13-12+,16-15+
InChI Key MGQITZGZKLABCX-XUPYMNJSSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C35H54O3
Molecular Weight 522.80 g/mol
Exact Mass 522.40729558 g/mol
Topological Polar Surface Area (TPSA) 38.80 Ų
XlogP 11.80
Atomic LogP (AlogP) 9.42
H-Bond Acceptor 3
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 Panaxydol linoleate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9884 98.84%
Caco-2 - 0.7736 77.36%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Plasma membrane 0.4845 48.45%
OATP2B1 inhibitior - 0.7149 71.49%
OATP1B1 inhibitior + 0.7287 72.87%
OATP1B3 inhibitior + 0.9356 93.56%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.8161 81.61%
P-glycoprotein inhibitior + 0.7144 71.44%
P-glycoprotein substrate - 0.6238 62.38%
CYP3A4 substrate + 0.6291 62.91%
CYP2C9 substrate - 0.8078 80.78%
CYP2D6 substrate - 0.8638 86.38%
CYP3A4 inhibition + 0.5626 56.26%
CYP2C9 inhibition - 0.7142 71.42%
CYP2C19 inhibition - 0.5557 55.57%
CYP2D6 inhibition - 0.9174 91.74%
CYP1A2 inhibition - 0.5104 51.04%
CYP2C8 inhibition + 0.5953 59.53%
CYP inhibitory promiscuity - 0.6464 64.64%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7300 73.00%
Carcinogenicity (trinary) Non-required 0.6784 67.84%
Eye corrosion - 0.8050 80.50%
Eye irritation - 0.8719 87.19%
Skin irritation - 0.5391 53.91%
Skin corrosion - 0.9305 93.05%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7679 76.79%
Micronuclear - 0.6700 67.00%
Hepatotoxicity - 0.5321 53.21%
skin sensitisation + 0.7055 70.55%
Respiratory toxicity - 0.7000 70.00%
Reproductive toxicity - 0.8333 83.33%
Mitochondrial toxicity - 0.9125 91.25%
Nephrotoxicity + 0.5310 53.10%
Acute Oral Toxicity (c) III 0.6772 67.72%
Estrogen receptor binding + 0.8148 81.48%
Androgen receptor binding - 0.5605 56.05%
Thyroid receptor binding - 0.4934 49.34%
Glucocorticoid receptor binding + 0.5915 59.15%
Aromatase binding + 0.5223 52.23%
PPAR gamma - 0.5459 54.59%
Honey bee toxicity - 0.8274 82.74%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.8378 83.78%
Fish aquatic toxicity + 0.9934 99.34%

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 98.60% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.44% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.46% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.33% 94.45%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 90.28% 85.94%
CHEMBL230 P35354 Cyclooxygenase-2 90.11% 89.63%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 89.16% 92.08%
CHEMBL5255 O00206 Toll-like receptor 4 87.73% 92.50%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.56% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 87.29% 94.73%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 86.08% 97.29%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.44% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.36% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 84.98% 91.19%
CHEMBL1781 P11387 DNA topoisomerase I 83.07% 97.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.70% 96.00%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 81.37% 80.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.17% 100.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 81.02% 95.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 80.79% 92.86%

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 131753067
LOTUS LTS0148526
wikiData Q105163513