(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenal

Details

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Internal ID 870c0047-cadb-42be-a1dd-b23c63fd80fd
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty aldehydes
IUPAC Name (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenal
SMILES (Canonical) CCC=CC=CC=CC=CCCCCCC=O
SMILES (Isomeric) CC/C=C/C=C/C=C/C=C/CCCCCC=O
InChI InChI=1S/C16H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h3-10,16H,2,11-15H2,1H3/b4-3+,6-5+,8-7+,10-9+
InChI Key YUUBIYBMKPBDMR-BYFNFPHLSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C16H24O
Molecular Weight 232.36 g/mol
Exact Mass 232.182715385 g/mol
Topological Polar Surface Area (TPSA) 17.10 Ų
XlogP 4.80
Atomic LogP (AlogP) 4.77
H-Bond Acceptor 1
H-Bond Donor 0
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenal

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9947 99.47%
Caco-2 + 0.9161 91.61%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Plasma membrane 0.6783 67.83%
OATP2B1 inhibitior - 0.8599 85.99%
OATP1B1 inhibitior + 0.8803 88.03%
OATP1B3 inhibitior + 0.9337 93.37%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.5000 50.00%
P-glycoprotein inhibitior - 0.9005 90.05%
P-glycoprotein substrate - 0.8932 89.32%
CYP3A4 substrate - 0.6155 61.55%
CYP2C9 substrate - 0.8000 80.00%
CYP2D6 substrate - 0.8090 80.90%
CYP3A4 inhibition - 0.9752 97.52%
CYP2C9 inhibition - 0.9030 90.30%
CYP2C19 inhibition - 0.9406 94.06%
CYP2D6 inhibition - 0.9708 97.08%
CYP1A2 inhibition + 0.6041 60.41%
CYP2C8 inhibition - 0.9535 95.35%
CYP inhibitory promiscuity - 0.7596 75.96%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.5400 54.00%
Carcinogenicity (trinary) Non-required 0.6509 65.09%
Eye corrosion + 0.9942 99.42%
Eye irritation + 0.8665 86.65%
Skin irritation + 0.7457 74.57%
Skin corrosion - 0.9663 96.63%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3632 36.32%
Micronuclear - 0.9900 99.00%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation + 0.9175 91.75%
Respiratory toxicity - 0.6556 65.56%
Reproductive toxicity - 0.9177 91.77%
Mitochondrial toxicity - 0.9375 93.75%
Nephrotoxicity + 0.5714 57.14%
Acute Oral Toxicity (c) III 0.9289 92.89%
Estrogen receptor binding + 0.7160 71.60%
Androgen receptor binding - 0.6797 67.97%
Thyroid receptor binding + 0.5352 53.52%
Glucocorticoid receptor binding - 0.6806 68.06%
Aromatase binding + 0.6552 65.52%
PPAR gamma + 0.6506 65.06%
Honey bee toxicity - 0.9417 94.17%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6900 69.00%
Fish aquatic toxicity + 0.7443 74.43%

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 89.58% 96.09%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 87.93% 89.34%
CHEMBL2581 P07339 Cathepsin D 87.52% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.01% 99.17%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 84.34% 97.29%
CHEMBL2664 P23526 Adenosylhomocysteinase 82.42% 86.67%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.61% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 80.30% 94.73%

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.
Centaurea cineraria subsp. cineraria
Centaurea pullata

Cross-Links

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PubChem 14412223
LOTUS LTS0111534
wikiData Q105364964