1-Chloro-8-(3-heptyloxiran-2-yl)octa-4,6-diyne-2,3-diol

Details

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Internal ID d798a986-bb6b-42ce-9f46-b48e7eb7eed4
Taxonomy Organohalogen compounds > Halohydrins > Chlorohydrins
IUPAC Name 1-chloro-8-(3-heptyloxiran-2-yl)octa-4,6-diyne-2,3-diol
SMILES (Canonical) CCCCCCCC1C(O1)CC#CC#CC(C(CCl)O)O
SMILES (Isomeric) CCCCCCCC1C(O1)CC#CC#CC(C(CCl)O)O
InChI InChI=1S/C17H25ClO3/c1-2-3-4-5-8-11-16-17(21-16)12-9-6-7-10-14(19)15(20)13-18/h14-17,19-20H,2-5,8,11-13H2,1H3
InChI Key BPRJTLAULHNDLP-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C17H25ClO3
Molecular Weight 312.80 g/mol
Exact Mass 312.1492223 g/mol
Topological Polar Surface Area (TPSA) 53.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 2.47
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 9

Synonyms

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CEHD
114687-51-3
1-chloro-8-(3-heptyloxiran-2-yl)octa-4,6-diyne-2,3-diol
1-Chloro-9,10-epoxy-4,6-heptadecadiyne-2,3-diol
DTXSID10921454
CHEBI:169502
1-Chloro-8-(3-heptyloxiranyl)-4,6-Octadiyne-2,3-diol
4,6-Octadiyne-2,3-diol, 1-chloro-8-(3-heptyloxiranyl)-

2D Structure

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2D Structure of 1-Chloro-8-(3-heptyloxiran-2-yl)octa-4,6-diyne-2,3-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9702 97.02%
Caco-2 - 0.6872 68.72%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.6944 69.44%
OATP2B1 inhibitior - 0.8546 85.46%
OATP1B1 inhibitior + 0.8747 87.47%
OATP1B3 inhibitior + 0.9413 94.13%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8041 80.41%
BSEP inhibitior - 0.8067 80.67%
P-glycoprotein inhibitior - 0.8544 85.44%
P-glycoprotein substrate - 0.7258 72.58%
CYP3A4 substrate + 0.5592 55.92%
CYP2C9 substrate - 0.8078 80.78%
CYP2D6 substrate - 0.7763 77.63%
CYP3A4 inhibition - 0.5183 51.83%
CYP2C9 inhibition - 0.7497 74.97%
CYP2C19 inhibition - 0.6527 65.27%
CYP2D6 inhibition - 0.8846 88.46%
CYP1A2 inhibition - 0.6594 65.94%
CYP2C8 inhibition - 0.6450 64.50%
CYP inhibitory promiscuity - 0.9139 91.39%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.6700 67.00%
Carcinogenicity (trinary) Non-required 0.5911 59.11%
Eye corrosion - 0.9088 90.88%
Eye irritation - 0.8193 81.93%
Skin irritation - 0.5915 59.15%
Skin corrosion - 0.7800 78.00%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7133 71.33%
Micronuclear - 0.7800 78.00%
Hepatotoxicity + 0.5637 56.37%
skin sensitisation - 0.5805 58.05%
Respiratory toxicity - 0.7667 76.67%
Reproductive toxicity - 0.6000 60.00%
Mitochondrial toxicity - 0.6500 65.00%
Nephrotoxicity + 0.8284 82.84%
Acute Oral Toxicity (c) III 0.5138 51.38%
Estrogen receptor binding - 0.4789 47.89%
Androgen receptor binding - 0.6633 66.33%
Thyroid receptor binding + 0.7635 76.35%
Glucocorticoid receptor binding + 0.6909 69.09%
Aromatase binding - 0.5320 53.20%
PPAR gamma - 0.5203 52.03%
Honey bee toxicity - 0.9220 92.20%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6251 62.51%
Fish aquatic toxicity + 0.8642 86.42%

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 95.85% 96.09%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 95.11% 92.86%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 95.00% 97.29%
CHEMBL2581 P07339 Cathepsin D 92.95% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 90.44% 94.73%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 87.76% 92.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.60% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.40% 99.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.83% 97.25%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 84.94% 90.24%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 84.76% 85.94%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.42% 91.11%
CHEMBL2996 Q05655 Protein kinase C delta 83.69% 97.79%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.53% 95.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.09% 100.00%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 80.60% 97.50%
CHEMBL256 P0DMS8 Adenosine A3 receptor 80.16% 95.93%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 80.00% 95.58%

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 130756
NPASS NPC261146
LOTUS LTS0215680
wikiData Q82894329