trans-5-Dodecen-7-yne

Details

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Internal ID adea95ab-c2f4-4e94-a1a7-26b31daf224d
Taxonomy Hydrocarbons > Unsaturated hydrocarbons > Enynes
IUPAC Name (E)-dodec-5-en-7-yne
SMILES (Canonical) CCCCC=CC#CCCCC
SMILES (Isomeric) CCCC/C=C/C#CCCCC
InChI InChI=1S/C12H20/c1-3-5-7-9-11-12-10-8-6-4-2/h9,11H,3-8H2,1-2H3/b11-9+
InChI Key RAWCIZOYSXHPJN-PKNBQFBNSA-N
Popularity 9 references in papers

Physical and Chemical Properties

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Molecular Formula C12H20
Molecular Weight 164.29 g/mol
Exact Mass 164.156500638 g/mol
Topological Polar Surface Area (TPSA) 0.00 Ų
XlogP 5.10
Atomic LogP (AlogP) 3.93
H-Bond Acceptor 0
H-Bond Donor 0
Rotatable Bonds 5

Synonyms

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5-Dodecen-7-yne, (E)-
trans-5-Dodecen-7-yne
16336-82-6
(5E)-5-Dodecen-7-yne
(E)-5-Dodecen-7-yne
NSC-244880
39TZ24L3GE
5-Dodecen-7-yne, (5E)-
UNII-39TZ24L3GE
5-Dodecene-7-yne
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of trans-5-Dodecen-7-yne

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9912 99.12%
Caco-2 + 0.9604 96.04%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Lysosomes 0.4381 43.81%
OATP2B1 inhibitior - 0.8596 85.96%
OATP1B1 inhibitior + 0.8357 83.57%
OATP1B3 inhibitior + 0.9378 93.78%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.7787 77.87%
P-glycoprotein inhibitior - 0.9761 97.61%
P-glycoprotein substrate - 0.9015 90.15%
CYP3A4 substrate - 0.6092 60.92%
CYP2C9 substrate - 0.6093 60.93%
CYP2D6 substrate - 0.7826 78.26%
CYP3A4 inhibition - 0.9672 96.72%
CYP2C9 inhibition - 0.8984 89.84%
CYP2C19 inhibition - 0.9007 90.07%
CYP2D6 inhibition - 0.9387 93.87%
CYP1A2 inhibition - 0.5637 56.37%
CYP2C8 inhibition - 0.8911 89.11%
CYP inhibitory promiscuity - 0.6239 62.39%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.5000 50.00%
Carcinogenicity (trinary) Non-required 0.5337 53.37%
Eye corrosion + 0.9372 93.72%
Eye irritation + 0.8910 89.10%
Skin irritation + 0.8374 83.74%
Skin corrosion - 0.9057 90.57%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5357 53.57%
Micronuclear - 0.9600 96.00%
Hepatotoxicity + 0.5963 59.63%
skin sensitisation + 0.9488 94.88%
Respiratory toxicity - 0.9111 91.11%
Reproductive toxicity - 0.6444 64.44%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity + 0.7132 71.32%
Acute Oral Toxicity (c) III 0.6182 61.82%
Estrogen receptor binding - 0.7689 76.89%
Androgen receptor binding - 0.7607 76.07%
Thyroid receptor binding - 0.5931 59.31%
Glucocorticoid receptor binding - 0.7440 74.40%
Aromatase binding - 0.7188 71.88%
PPAR gamma - 0.6908 69.08%
Honey bee toxicity - 0.9320 93.20%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9444 94.44%

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
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 90.00% 92.08%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 87.96% 92.86%
CHEMBL2581 P07339 Cathepsin D 87.58% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.91% 99.17%
CHEMBL2996 Q05655 Protein kinase C delta 86.50% 97.79%
CHEMBL3227 P41594 Metabotropic glutamate receptor 5 85.59% 96.42%
CHEMBL221 P23219 Cyclooxygenase-1 84.74% 90.17%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 83.67% 91.81%
CHEMBL299 P17252 Protein kinase C alpha 82.53% 98.03%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 82.49% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 80.85% 83.82%

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.
Bupleurum chinense
Bupleurum falcatum
Bupleurum scorzonerifolium

Cross-Links

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PubChem 5358334
NPASS NPC253263