(R)-8-[(2R,3R)-3-Heptyloxiranyl]-1-octene-4,6-diyne-3-ol

Details

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Internal ID f427dbbb-9a64-4d85-baf3-9791eb011c45
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
IUPAC Name (3R)-8-[(2R,3R)-3-heptyloxiran-2-yl]oct-1-en-4,6-diyn-3-ol
SMILES (Canonical) CCCCCCCC1C(O1)CC#CC#CC(C=C)O
SMILES (Isomeric) CCCCCCC[C@@H]1[C@H](O1)CC#CC#C[C@@H](C=C)O
InChI InChI=1S/C17H24O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h4,15-18H,2-3,5-7,10,13-14H2,1H3/t15-,16-,17-/m1/s1
InChI Key GVLDSGIQZAFIAN-BRWVUGGUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C17H24O2
Molecular Weight 260.40 g/mol
Exact Mass 260.177630004 g/mol
Topological Polar Surface Area (TPSA) 32.80 Ų
XlogP 4.50
Atomic LogP (AlogP) 3.06
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (R)-8-[(2R,3R)-3-Heptyloxiranyl]-1-octene-4,6-diyne-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 + 0.9871 98.71%
Caco-2 + 0.6175 61.75%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Plasma membrane 0.6121 61.21%
OATP2B1 inhibitior - 0.8554 85.54%
OATP1B1 inhibitior + 0.8665 86.65%
OATP1B3 inhibitior + 0.9276 92.76%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.8960 89.60%
P-glycoprotein inhibitior - 0.8868 88.68%
P-glycoprotein substrate - 0.7557 75.57%
CYP3A4 substrate + 0.5179 51.79%
CYP2C9 substrate - 0.7983 79.83%
CYP2D6 substrate - 0.7568 75.68%
CYP3A4 inhibition - 0.5889 58.89%
CYP2C9 inhibition - 0.7492 74.92%
CYP2C19 inhibition - 0.5768 57.68%
CYP2D6 inhibition - 0.9233 92.33%
CYP1A2 inhibition + 0.5876 58.76%
CYP2C8 inhibition - 0.6815 68.15%
CYP inhibitory promiscuity - 0.7175 71.75%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7500 75.00%
Carcinogenicity (trinary) Non-required 0.6113 61.13%
Eye corrosion - 0.6691 66.91%
Eye irritation - 0.7309 73.09%
Skin irritation + 0.7005 70.05%
Skin corrosion - 0.8270 82.70%
Ames mutagenesis - 0.8300 83.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6458 64.58%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.5939 59.39%
skin sensitisation + 0.7606 76.06%
Respiratory toxicity - 0.7556 75.56%
Reproductive toxicity - 0.7852 78.52%
Mitochondrial toxicity - 0.8375 83.75%
Nephrotoxicity + 0.6472 64.72%
Acute Oral Toxicity (c) III 0.6761 67.61%
Estrogen receptor binding - 0.5815 58.15%
Androgen receptor binding - 0.7433 74.33%
Thyroid receptor binding + 0.7181 71.81%
Glucocorticoid receptor binding + 0.6961 69.61%
Aromatase binding - 0.5690 56.90%
PPAR gamma - 0.5167 51.67%
Honey bee toxicity - 0.8801 88.01%
Biodegradation - 0.5750 57.50%
Crustacea aquatic toxicity + 0.6070 60.70%
Fish aquatic toxicity + 0.9476 94.76%

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 94.94% 96.09%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 94.46% 97.29%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 92.56% 92.86%
CHEMBL2581 P07339 Cathepsin D 92.39% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.10% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 88.10% 94.73%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.88% 97.25%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 87.37% 92.08%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 85.94% 85.94%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.91% 91.11%
CHEMBL2996 Q05655 Protein kinase C delta 85.46% 97.79%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.85% 94.45%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 84.77% 95.58%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.02% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.07% 96.61%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.24% 92.88%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.59% 95.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.23% 100.00%
CHEMBL1977 P11473 Vitamin D receptor 80.20% 99.43%

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 60151315
LOTUS LTS0032413
wikiData Q105021384