E-15-Heptadecenal

Details

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Internal ID b9c7fbf7-87d7-457f-8451-d144c9aa3469
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty aldehydes
IUPAC Name (E)-heptadec-15-enal
SMILES (Canonical) CC=CCCCCCCCCCCCCCC=O
SMILES (Isomeric) C/C=C/CCCCCCCCCCCCCC=O
InChI InChI=1S/C17H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h2-3,17H,4-16H2,1H3/b3-2+
InChI Key TWWSXAKLFHYWQT-NSCUHMNNSA-N
Popularity 26 references in papers

Physical and Chemical Properties

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Molecular Formula C17H32O
Molecular Weight 252.40 g/mol
Exact Mass 252.245315640 g/mol
Topological Polar Surface Area (TPSA) 17.10 Ų
XlogP 6.80
Atomic LogP (AlogP) 5.83
H-Bond Acceptor 1
H-Bond Donor 0
Rotatable Bonds 14

Synonyms

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(15E)-15-Heptadecenal #
TWWSXAKLFHYWQT-NSCUHMNNSA-N

2D Structure

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2D Structure of E-15-Heptadecenal

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9936 99.36%
Caco-2 + 0.8321 83.21%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Plasma membrane 0.4004 40.04%
OATP2B1 inhibitior - 0.8557 85.57%
OATP1B1 inhibitior + 0.8378 83.78%
OATP1B3 inhibitior + 0.9187 91.87%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.5652 56.52%
P-glycoprotein inhibitior - 0.9070 90.70%
P-glycoprotein substrate - 0.9397 93.97%
CYP3A4 substrate - 0.6453 64.53%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7983 79.83%
CYP3A4 inhibition - 0.9845 98.45%
CYP2C9 inhibition - 0.9417 94.17%
CYP2C19 inhibition - 0.9585 95.85%
CYP2D6 inhibition - 0.9749 97.49%
CYP1A2 inhibition + 0.5686 56.86%
CYP2C8 inhibition - 0.9833 98.33%
CYP inhibitory promiscuity - 0.8642 86.42%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.5700 57.00%
Carcinogenicity (trinary) Non-required 0.6914 69.14%
Eye corrosion + 0.9937 99.37%
Eye irritation + 0.9541 95.41%
Skin irritation + 0.8940 89.40%
Skin corrosion - 0.8659 86.59%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7080 70.80%
Micronuclear - 1.0000 100.00%
Hepatotoxicity - 0.5766 57.66%
skin sensitisation + 0.9099 90.99%
Respiratory toxicity - 0.5889 58.89%
Reproductive toxicity - 0.9954 99.54%
Mitochondrial toxicity - 0.9125 91.25%
Nephrotoxicity + 0.5514 55.14%
Acute Oral Toxicity (c) III 0.7834 78.34%
Estrogen receptor binding - 0.5740 57.40%
Androgen receptor binding - 0.8276 82.76%
Thyroid receptor binding + 0.7336 73.36%
Glucocorticoid receptor binding - 0.6448 64.48%
Aromatase binding - 0.7283 72.83%
PPAR gamma + 0.8396 83.96%
Honey bee toxicity - 0.9414 94.14%
Biodegradation + 0.8000 80.00%
Crustacea aquatic toxicity + 0.6900 69.00%
Fish aquatic toxicity + 0.8396 83.96%

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 89.83% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.05% 99.17%
CHEMBL2581 P07339 Cathepsin D 86.57% 98.95%
CHEMBL1829 O15379 Histone deacetylase 3 84.77% 95.00%
CHEMBL3401 O75469 Pregnane X receptor 81.34% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.05% 95.56%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 80.43% 89.34%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.23% 96.00%

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.
Panax ginseng

Cross-Links

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PubChem 5363097
NPASS NPC175711