E-15-Heptadecenal

Details

• 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

• 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

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

2D Structure

ADMET Properties (via admetSAR 2)

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

Proven Targets:

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

• Panax ginseng

Cross-Links

• PubChem: 5363097
• NPASS: NPC175711