8-[(2R,3S)-3-heptyloxiran-2-yl]octa-4,6-diyn-3-ol

Details

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Internal ID 9a941750-f181-428a-80ab-a77696ebd219
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
IUPAC Name 8-[(2R,3S)-3-heptyloxiran-2-yl]octa-4,6-diyn-3-ol
SMILES (Canonical) CCCCCCCC1C(O1)CC#CC#CC(CC)O
SMILES (Isomeric) CCCCCCC[C@H]1[C@H](O1)CC#CC#CC(CC)O
InChI InChI=1S/C17H26O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h15-18H,3-7,10,13-14H2,1-2H3/t15?,16-,17+/m0/s1
InChI Key WDZQEROINMBCOK-LRUHZDSUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C17H26O2
Molecular Weight 262.40 g/mol
Exact Mass 262.193280068 g/mol
Topological Polar Surface Area (TPSA) 32.80 Ų
XlogP 4.60
Atomic LogP (AlogP) 3.28
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 8-[(2R,3S)-3-heptyloxiran-2-yl]octa-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 + 0.9891 98.91%
Caco-2 + 0.7179 71.79%
Blood Brain Barrier + 0.9250 92.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.4148 41.48%
OATP2B1 inhibitior - 0.8531 85.31%
OATP1B1 inhibitior + 0.8682 86.82%
OATP1B3 inhibitior + 0.9364 93.64%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.8449 84.49%
P-glycoprotein inhibitior - 0.9023 90.23%
P-glycoprotein substrate - 0.7092 70.92%
CYP3A4 substrate - 0.5000 50.00%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7408 74.08%
CYP3A4 inhibition - 0.5568 55.68%
CYP2C9 inhibition - 0.7500 75.00%
CYP2C19 inhibition - 0.6851 68.51%
CYP2D6 inhibition - 0.9067 90.67%
CYP1A2 inhibition - 0.5294 52.94%
CYP2C8 inhibition - 0.7450 74.50%
CYP inhibitory promiscuity - 0.8684 86.84%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7300 73.00%
Carcinogenicity (trinary) Non-required 0.6565 65.65%
Eye corrosion - 0.7025 70.25%
Eye irritation + 0.5442 54.42%
Skin irritation + 0.6012 60.12%
Skin corrosion - 0.8505 85.05%
Ames mutagenesis - 0.8400 84.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4307 43.07%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.5639 56.39%
skin sensitisation + 0.7296 72.96%
Respiratory toxicity - 0.7333 73.33%
Reproductive toxicity - 0.7152 71.52%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity + 0.6284 62.84%
Acute Oral Toxicity (c) III 0.6052 60.52%
Estrogen receptor binding + 0.5339 53.39%
Androgen receptor binding - 0.6337 63.37%
Thyroid receptor binding + 0.7850 78.50%
Glucocorticoid receptor binding + 0.6039 60.39%
Aromatase binding - 0.5823 58.23%
PPAR gamma - 0.6205 62.05%
Honey bee toxicity - 0.9358 93.58%
Biodegradation - 0.5500 55.00%
Crustacea aquatic toxicity + 0.5899 58.99%
Fish aquatic toxicity + 0.7190 71.90%

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 96.62% 96.09%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 94.65% 92.86%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 93.32% 97.29%
CHEMBL2581 P07339 Cathepsin D 91.45% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.55% 97.25%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.40% 99.17%
CHEMBL2996 Q05655 Protein kinase C delta 89.05% 97.79%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 88.14% 92.08%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 86.73% 90.24%
CHEMBL299 P17252 Protein kinase C alpha 86.65% 98.03%
CHEMBL3401 O75469 Pregnane X receptor 85.69% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.64% 94.45%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.47% 100.00%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 82.44% 95.58%
CHEMBL256 P0DMS8 Adenosine A3 receptor 81.22% 95.93%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.74% 95.50%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 80.57% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.54% 96.61%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 80.09% 95.00%
CHEMBL226 P30542 Adenosine A1 receptor 80.01% 95.93%

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 11311562
NPASS NPC269601