(2e,4z)-Dodeca-2,4,11-trienal

Details

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Internal ID 802e3559-f71d-4220-942a-375b9fcb1be5
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aldehydes > Medium-chain aldehydes
IUPAC Name (2E,4Z)-dodeca-2,4,11-trienal
SMILES (Canonical) C=CCCCCCC=CC=CC=O
SMILES (Isomeric) C=CCCCCC/C=C\C=C\C=O
InChI InChI=1S/C12H18O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2,8-12H,1,3-7H2/b9-8-,11-10+
InChI Key WHAYWBZNBZCCOG-QNRZBPGKSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C12H18O
Molecular Weight 178.27 g/mol
Exact Mass 178.135765193 g/mol
Topological Polar Surface Area (TPSA) 17.10 Ų
XlogP 3.80
Atomic LogP (AlogP) 3.43
H-Bond Acceptor 1
H-Bond Donor 0
Rotatable Bonds 8

Synonyms

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(2e,4z)-dodeca-2,4,11-trienal

2D Structure

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2D Structure of (2e,4z)-Dodeca-2,4,11-trienal

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9876 98.76%
Caco-2 + 0.8745 87.45%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Plasma membrane 0.5213 52.13%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9098 90.98%
OATP1B3 inhibitior + 0.9419 94.19%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.8807 88.07%
P-glycoprotein inhibitior - 0.9740 97.40%
P-glycoprotein substrate - 0.9592 95.92%
CYP3A4 substrate - 0.5979 59.79%
CYP2C9 substrate - 0.8052 80.52%
CYP2D6 substrate - 0.8346 83.46%
CYP3A4 inhibition - 0.9695 96.95%
CYP2C9 inhibition - 0.8933 89.33%
CYP2C19 inhibition - 0.9130 91.30%
CYP2D6 inhibition - 0.9727 97.27%
CYP1A2 inhibition - 0.6380 63.80%
CYP2C8 inhibition - 0.9202 92.02%
CYP inhibitory promiscuity - 0.7780 77.80%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.5300 53.00%
Carcinogenicity (trinary) Non-required 0.6261 62.61%
Eye corrosion + 0.9973 99.73%
Eye irritation + 0.9878 98.78%
Skin irritation + 0.7874 78.74%
Skin corrosion - 0.8481 84.81%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6384 63.84%
Micronuclear - 0.9600 96.00%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation + 0.9106 91.06%
Respiratory toxicity - 0.6444 64.44%
Reproductive toxicity - 0.9111 91.11%
Mitochondrial toxicity - 0.8375 83.75%
Nephrotoxicity + 0.6613 66.13%
Acute Oral Toxicity (c) III 0.7072 70.72%
Estrogen receptor binding - 0.6367 63.67%
Androgen receptor binding - 0.6355 63.55%
Thyroid receptor binding - 0.5504 55.04%
Glucocorticoid receptor binding + 0.5424 54.24%
Aromatase binding - 0.5077 50.77%
PPAR gamma + 0.5479 54.79%
Honey bee toxicity - 0.7797 77.97%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.6300 63.00%
Fish aquatic toxicity + 0.8969 89.69%

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
CHEMBL1829 O15379 Histone deacetylase 3 87.37% 95.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 85.43% 89.34%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.24% 99.17%
CHEMBL325 Q13547 Histone deacetylase 1 82.56% 95.92%
CHEMBL4070 P19784 Casein kinase II alpha (prime) 81.66% 91.67%

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.
Cirsium dipsacolepis
Silphium perfoliatum

Cross-Links

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PubChem 12759922
LOTUS LTS0130392
wikiData Q105305204