Hexadeca-2,7,9,11,13-pentaenal

Details

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Internal ID d0431ef3-ce98-4d46-aade-06cce02ebfdd
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty aldehydes
IUPAC Name hexadeca-2,7,9,11,13-pentaenal
SMILES (Canonical) CCC=CC=CC=CC=CCCCC=CC=O
SMILES (Isomeric) CCC=CC=CC=CC=CCCCC=CC=O
InChI InChI=1S/C16H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h3-10,14-16H,2,11-13H2,1H3
InChI Key RRMJRBBALBPFJI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C16H22O
Molecular Weight 230.34 g/mol
Exact Mass 230.167065321 g/mol
Topological Polar Surface Area (TPSA) 17.10 Ų
XlogP 4.70
Atomic LogP (AlogP) 4.55
H-Bond Acceptor 1
H-Bond Donor 0
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Hexadeca-2,7,9,11,13-pentaenal

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9944 99.44%
Caco-2 + 0.9320 93.20%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Plasma membrane 0.4339 43.39%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8296 82.96%
OATP1B3 inhibitior + 0.9457 94.57%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.6260 62.60%
P-glycoprotein inhibitior - 0.8999 89.99%
P-glycoprotein substrate - 0.9230 92.30%
CYP3A4 substrate - 0.6193 61.93%
CYP2C9 substrate - 0.7977 79.77%
CYP2D6 substrate - 0.8597 85.97%
CYP3A4 inhibition - 0.9856 98.56%
CYP2C9 inhibition - 0.9300 93.00%
CYP2C19 inhibition - 0.9347 93.47%
CYP2D6 inhibition - 0.9724 97.24%
CYP1A2 inhibition - 0.5567 55.67%
CYP2C8 inhibition - 0.9381 93.81%
CYP inhibitory promiscuity - 0.7412 74.12%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.5400 54.00%
Carcinogenicity (trinary) Non-required 0.5587 55.87%
Eye corrosion + 0.9973 99.73%
Eye irritation + 0.8951 89.51%
Skin irritation + 0.8718 87.18%
Skin corrosion - 0.7672 76.72%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4238 42.38%
Micronuclear - 0.9100 91.00%
Hepatotoxicity + 0.5125 51.25%
skin sensitisation + 0.9492 94.92%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity - 0.8111 81.11%
Mitochondrial toxicity - 0.8500 85.00%
Nephrotoxicity + 0.5823 58.23%
Acute Oral Toxicity (c) III 0.9149 91.49%
Estrogen receptor binding + 0.7676 76.76%
Androgen receptor binding - 0.7318 73.18%
Thyroid receptor binding + 0.5859 58.59%
Glucocorticoid receptor binding - 0.5000 50.00%
Aromatase binding + 0.6816 68.16%
PPAR gamma + 0.6260 62.60%
Honey bee toxicity - 0.9487 94.87%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity - 0.5182 51.82%

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
CHEMBL1163101 O75460 Serine/threonine-protein kinase/endoribonuclease IRE1 85.81% 98.11%
CHEMBL2581 P07339 Cathepsin D 84.68% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.57% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.22% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.59% 95.56%

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.
Pseudogynoxys sonchoides

Cross-Links

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PubChem 162850780
LOTUS LTS0137250
wikiData Q105244225