7-Tetradecyne

Details

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Internal ID 9d13f8ac-2283-4dbb-a838-dcab35642228
Taxonomy Hydrocarbons > Unsaturated hydrocarbons > Acetylenes > Alkynes > Terminal alkynes
IUPAC Name tetradec-7-yne
SMILES (Canonical) CCCCCCC#CCCCCCC
SMILES (Isomeric) CCCCCCC#CCCCCCC
InChI InChI=1S/C14H26/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-12H2,1-2H3
InChI Key AFNWSIIBAYUTTL-UHFFFAOYSA-N
Popularity 12 references in papers

Physical and Chemical Properties

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Molecular Formula C14H26
Molecular Weight 194.36 g/mol
Exact Mass 194.203450829 g/mol
Topological Polar Surface Area (TPSA) 0.00 Ų
XlogP 6.60
Atomic LogP (AlogP) 4.93
H-Bond Acceptor 0
H-Bond Donor 0
Rotatable Bonds 8

Synonyms

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35216-11-6
tetradec-7-yne
7-C14H26
7-Tetadecyne
DTXSID00188716
AFNWSIIBAYUTTL-UHFFFAOYSA-N
MFCD00041662
AKOS015843215
FT-0692974
T0762
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of 7-Tetradecyne

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9900 99.00%
Caco-2 + 0.9566 95.66%
Blood Brain Barrier + 1.0000 100.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Lysosomes 0.5933 59.33%
OATP2B1 inhibitior - 0.8495 84.95%
OATP1B1 inhibitior + 0.9273 92.73%
OATP1B3 inhibitior + 0.9424 94.24%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.7856 78.56%
P-glycoprotein inhibitior - 0.9501 95.01%
P-glycoprotein substrate - 0.9294 92.94%
CYP3A4 substrate - 0.7110 71.10%
CYP2C9 substrate - 0.8281 82.81%
CYP2D6 substrate - 0.7406 74.06%
CYP3A4 inhibition - 0.9743 97.43%
CYP2C9 inhibition - 0.8901 89.01%
CYP2C19 inhibition - 0.9305 93.05%
CYP2D6 inhibition - 0.9377 93.77%
CYP1A2 inhibition - 0.5370 53.70%
CYP2C8 inhibition - 0.9082 90.82%
CYP inhibitory promiscuity - 0.7321 73.21%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.5600 56.00%
Carcinogenicity (trinary) Non-required 0.6027 60.27%
Eye corrosion + 0.9791 97.91%
Eye irritation + 0.9840 98.40%
Skin irritation + 0.8072 80.72%
Skin corrosion - 0.9765 97.65%
Ames mutagenesis - 1.0000 100.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6345 63.45%
Micronuclear - 0.9600 96.00%
Hepatotoxicity + 0.8711 87.11%
skin sensitisation + 0.9468 94.68%
Respiratory toxicity - 0.9778 97.78%
Reproductive toxicity - 0.7118 71.18%
Mitochondrial toxicity - 0.9875 98.75%
Nephrotoxicity + 0.7205 72.05%
Acute Oral Toxicity (c) III 0.7164 71.64%
Estrogen receptor binding - 0.7127 71.27%
Androgen receptor binding - 0.6962 69.62%
Thyroid receptor binding - 0.6422 64.22%
Glucocorticoid receptor binding - 0.8955 89.55%
Aromatase binding - 0.7403 74.03%
PPAR gamma - 0.7088 70.88%
Honey bee toxicity - 0.9823 98.23%
Biodegradation + 0.6250 62.50%
Crustacea aquatic toxicity + 0.8921 89.21%
Fish aquatic toxicity + 0.9839 98.39%

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
CHEMBL230 P35354 Cyclooxygenase-2 96.46% 89.63%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 94.62% 92.86%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 94.16% 92.08%
CHEMBL2581 P07339 Cathepsin D 89.75% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 89.15% 90.17%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 88.55% 91.81%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.91% 96.09%
CHEMBL2885 P07451 Carbonic anhydrase III 87.00% 87.45%
CHEMBL2996 Q05655 Protein kinase C delta 86.76% 97.79%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 85.40% 85.94%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 84.21% 97.29%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.60% 99.17%
CHEMBL5979 P05186 Alkaline phosphatase, tissue-nonspecific isozyme 80.35% 85.40%

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 141979
NPASS NPC131501