(3E,5Z,7Z,9E)-Trideca-3,5,7,9-tetraene

Details

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Internal ID 1319766f-0197-441a-96b7-8df2a920e448
Taxonomy Hydrocarbons > Unsaturated hydrocarbons > Olefins > Acyclic olefins > Alkatetraenes
IUPAC Name (3E,5Z,7Z,9E)-trideca-3,5,7,9-tetraene
SMILES (Canonical) CCCC=CC=CC=CC=CCC
SMILES (Isomeric) CCC/C=C/C=C\C=C/C=C/CC
InChI InChI=1S/C13H20/c1-3-5-7-9-11-13-12-10-8-6-4-2/h5,7-13H,3-4,6H2,1-2H3/b7-5+,10-8+,11-9-,13-12-
InChI Key SPQQVZADFOATIQ-YWLJYKEXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C13H20
Molecular Weight 176.30 g/mol
Exact Mass 176.156500638 g/mol
Topological Polar Surface Area (TPSA) 0.00 Ų
XlogP 5.00
Atomic LogP (AlogP) 4.42
H-Bond Acceptor 0
H-Bond Donor 0
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3E,5Z,7Z,9E)-Trideca-3,5,7,9-tetraene

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9899 98.99%
Caco-2 + 0.9790 97.90%
Blood Brain Barrier + 1.0000 100.00%
Human oral bioavailability + 0.7143 71.43%
Subcellular localzation Lysosomes 0.3786 37.86%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9064 90.64%
OATP1B3 inhibitior + 0.9436 94.36%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.6191 61.91%
P-glycoprotein inhibitior - 0.9740 97.40%
P-glycoprotein substrate - 0.9548 95.48%
CYP3A4 substrate - 0.7262 72.62%
CYP2C9 substrate - 0.8164 81.64%
CYP2D6 substrate - 0.7603 76.03%
CYP3A4 inhibition - 0.9799 97.99%
CYP2C9 inhibition - 0.9386 93.86%
CYP2C19 inhibition - 0.9287 92.87%
CYP2D6 inhibition - 0.9385 93.85%
CYP1A2 inhibition - 0.7013 70.13%
CYP2C8 inhibition - 0.9650 96.50%
CYP inhibitory promiscuity - 0.7052 70.52%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.5200 52.00%
Carcinogenicity (trinary) Warning 0.4656 46.56%
Eye corrosion + 0.9838 98.38%
Eye irritation + 0.9541 95.41%
Skin irritation + 0.8139 81.39%
Skin corrosion - 0.9891 98.91%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6624 66.24%
Micronuclear - 0.9900 99.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation + 0.9560 95.60%
Respiratory toxicity - 0.7889 78.89%
Reproductive toxicity - 0.5111 51.11%
Mitochondrial toxicity - 0.8250 82.50%
Nephrotoxicity + 0.6156 61.56%
Acute Oral Toxicity (c) III 0.7076 70.76%
Estrogen receptor binding - 0.6331 63.31%
Androgen receptor binding - 0.7868 78.68%
Thyroid receptor binding - 0.5435 54.35%
Glucocorticoid receptor binding - 0.6022 60.22%
Aromatase binding - 0.6112 61.12%
PPAR gamma - 0.7576 75.76%
Honey bee toxicity - 0.9395 93.95%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.8320 83.20%

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
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.22% 89.34%
CHEMBL226 P30542 Adenosine A1 receptor 80.59% 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.
Wahlenbergia marginata

Cross-Links

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PubChem 163184330
LOTUS LTS0215259
wikiData Q105257537