(Z)-2-hydroxyhenpentacont-2-enal

Details

• Internal ID: 04dbd415-b205-456d-b834-3c8134475f9b
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty aldehydes
• IUPAC Name: (Z)-2-hydroxyhenpentacont-2-enal
• InChI: InChI=1S/C51H100O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-51(53)50-52/h49-50,53H,2-48H2,1H3/b51-49-
• InChI Key: LUNIXWYODXOZGF-WZGDRKDQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₁₀₀O₂
• Molecular Weight: 745.30 g/mol
• Exact Mass: 744.77233243 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 25.70
• Atomic LogP (AlogP): 18.98
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 48

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9936	99.36%
Caco-2	-	0.7104	71.04%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.5102	51.02%
OATP2B1 inhibitior	-	0.8527	85.27%
OATP1B1 inhibitior	+	0.8715	87.15%
OATP1B3 inhibitior	+	0.8526	85.26%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.5550	55.50%
P-glycoprotein inhibitior	-	0.6203	62.03%
P-glycoprotein substrate	-	0.9380	93.80%
CYP3A4 substrate	-	0.6924	69.24%
CYP2C9 substrate	+	0.6023	60.23%
CYP2D6 substrate	-	0.8585	85.85%
CYP3A4 inhibition	-	0.9536	95.36%
CYP2C9 inhibition	-	0.8736	87.36%
CYP2C19 inhibition	-	0.8972	89.72%
CYP2D6 inhibition	-	0.8906	89.06%
CYP1A2 inhibition	+	0.6731	67.31%
CYP2C8 inhibition	-	0.9406	94.06%
CYP inhibitory promiscuity	-	0.7084	70.84%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7000	70.00%
Carcinogenicity (trinary)	Non-required	0.6094	60.94%
Eye corrosion	+	0.8357	83.57%
Eye irritation	+	0.7176	71.76%
Skin irritation	+	0.6511	65.11%
Skin corrosion	-	0.8954	89.54%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7007	70.07%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.6446	64.46%
skin sensitisation	+	0.9197	91.97%
Respiratory toxicity	-	0.8556	85.56%
Reproductive toxicity	-	0.6501	65.01%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.5241	52.41%
Estrogen receptor binding	+	0.7996	79.96%
Androgen receptor binding	-	0.8193	81.93%
Thyroid receptor binding	+	0.6189	61.89%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.5599	55.99%
PPAR gamma	+	0.7627	76.27%
Honey bee toxicity	-	0.9926	99.26%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	+	0.6694	66.94%
Fish aquatic toxicity	+	0.9596	95.96%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	94.10%	92.08%
CHEMBL2581	P07339	Cathepsin D	92.79%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.36%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	90.56%	97.29%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.22%	96.09%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	86.93%	92.86%
CHEMBL230	P35354	Cyclooxygenase-2	86.80%	89.63%
CHEMBL221	P23219	Cyclooxygenase-1	85.79%	90.17%
CHEMBL2664	P23526	Adenosylhomocysteinase	81.17%	86.67%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	80.78%	85.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.13%	95.56%

Plants that contains it

• Hugonia castaneifolia

Cross-Links

• PubChem: 24776074
• LOTUS: LTS0131129
• wikiData: Q105157566