(3R,10S,8E)-10-Hydroperoxy-1,8-heptadecadiene-4,6-diyn-3-ol

Details

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Internal ID 989170e0-32d0-4765-bad8-703549523ed8
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
IUPAC Name 10-hydroperoxyheptadeca-1,8-dien-4,6-diyn-3-ol
SMILES (Canonical) CCCCCCCC(C=CC#CC#CC(C=C)O)OO
SMILES (Isomeric) CCCCCCCC(C=CC#CC#CC(C=C)O)OO
InChI InChI=1S/C17H24O3/c1-3-5-6-7-11-14-17(20-19)15-12-9-8-10-13-16(18)4-2/h4,12,15-19H,2-3,5-7,11,14H2,1H3
InChI Key SYNBBWLEYQBFQT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C17H24O3
Molecular Weight 276.40 g/mol
Exact Mass 276.17254462 g/mol
Topological Polar Surface Area (TPSA) 49.70 Ų
XlogP 4.30
Atomic LogP (AlogP) 3.32
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3R,10S,8E)-10-Hydroperoxy-1,8-heptadecadiene-4,6-diyn-3-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9541 95.41%
Caco-2 + 0.5000 50.00%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.5265 52.65%
OATP2B1 inhibitior - 0.8546 85.46%
OATP1B1 inhibitior + 0.8996 89.96%
OATP1B3 inhibitior + 0.9279 92.79%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.8908 89.08%
P-glycoprotein inhibitior - 0.8794 87.94%
P-glycoprotein substrate - 0.7034 70.34%
CYP3A4 substrate + 0.5565 55.65%
CYP2C9 substrate - 0.7983 79.83%
CYP2D6 substrate - 0.7761 77.61%
CYP3A4 inhibition - 0.6670 66.70%
CYP2C9 inhibition - 0.7870 78.70%
CYP2C19 inhibition - 0.7427 74.27%
CYP2D6 inhibition - 0.8901 89.01%
CYP1A2 inhibition - 0.5361 53.61%
CYP2C8 inhibition - 0.6647 66.47%
CYP inhibitory promiscuity - 0.5385 53.85%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.5323 53.23%
Carcinogenicity (trinary) Non-required 0.6363 63.63%
Eye corrosion - 0.5951 59.51%
Eye irritation - 0.9161 91.61%
Skin irritation - 0.6979 69.79%
Skin corrosion - 0.7188 71.88%
Ames mutagenesis - 0.9000 90.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8287 82.87%
Micronuclear - 0.9100 91.00%
Hepatotoxicity + 0.5113 51.13%
skin sensitisation + 0.6955 69.55%
Respiratory toxicity - 0.6444 64.44%
Reproductive toxicity - 0.8858 88.58%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity + 0.7140 71.40%
Acute Oral Toxicity (c) III 0.5328 53.28%
Estrogen receptor binding + 0.6171 61.71%
Androgen receptor binding - 0.8285 82.85%
Thyroid receptor binding + 0.7707 77.07%
Glucocorticoid receptor binding + 0.7152 71.52%
Aromatase binding + 0.5554 55.54%
PPAR gamma + 0.6646 66.46%
Honey bee toxicity - 0.7987 79.87%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.6390 63.90%
Fish aquatic toxicity + 0.9817 98.17%

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
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 97.40% 92.86%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 95.12% 97.29%
CHEMBL2581 P07339 Cathepsin D 94.62% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.29% 96.09%
CHEMBL2885 P07451 Carbonic anhydrase III 92.02% 87.45%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 91.83% 91.81%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.32% 99.17%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 90.52% 85.94%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 89.08% 92.08%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.21% 91.11%
CHEMBL299 P17252 Protein kinase C alpha 87.63% 98.03%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.57% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.10% 93.56%
CHEMBL1907 P15144 Aminopeptidase N 87.08% 93.31%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 86.28% 95.17%
CHEMBL221 P23219 Cyclooxygenase-1 86.20% 90.17%
CHEMBL2996 Q05655 Protein kinase C delta 85.94% 97.79%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.39% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 83.89% 94.75%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.74% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.33% 97.25%
CHEMBL230 P35354 Cyclooxygenase-2 81.32% 89.63%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.44% 96.38%

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 85446954
LOTUS LTS0046187
wikiData Q105263668