10-Oxononacosanal

Details

• Internal ID: f99027e2-eeb8-46b7-9714-69d7b032c5a6
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty aldehydes
• IUPAC Name: 10-oxononacosanal
• SMILES (Canonical): CCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCC=O
• SMILES (Isomeric): CCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCC=O
• InChI: InChI=1S/C29H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23-26-29(31)27-24-21-18-16-19-22-25-28-30/h28H,2-27H2,1H3
• InChI Key: NEOHFXBQZPTCJT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₅₆O₂
• Molecular Weight: 436.80 g/mol
• Exact Mass: 436.42803102 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 11.70
• Atomic LogP (AlogP): 9.92
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 27

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9932	99.32%
Caco-2	-	0.6542	65.42%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.5990	59.90%
OATP2B1 inhibitior	-	0.8523	85.23%
OATP1B1 inhibitior	+	0.8686	86.86%
OATP1B3 inhibitior	+	0.9379	93.79%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.5000	50.00%
P-glycoprotein inhibitior	-	0.6941	69.41%
P-glycoprotein substrate	-	0.8861	88.61%
CYP3A4 substrate	-	0.6537	65.37%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7742	77.42%
CYP3A4 inhibition	-	0.9720	97.20%
CYP2C9 inhibition	-	0.9177	91.77%
CYP2C19 inhibition	-	0.9417	94.17%
CYP2D6 inhibition	-	0.9428	94.28%
CYP1A2 inhibition	+	0.6703	67.03%
CYP2C8 inhibition	-	0.9390	93.90%
CYP inhibitory promiscuity	-	0.9052	90.52%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6200	62.00%
Carcinogenicity (trinary)	Non-required	0.7588	75.88%
Eye corrosion	+	0.9848	98.48%
Eye irritation	+	0.9308	93.08%
Skin irritation	+	0.7790	77.90%
Skin corrosion	-	0.6928	69.28%
Ames mutagenesis	-	0.9700	97.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6577	65.77%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.6212	62.12%
skin sensitisation	-	0.5317	53.17%
Respiratory toxicity	-	0.9667	96.67%
Reproductive toxicity	-	0.9169	91.69%
Mitochondrial toxicity	-	0.9250	92.50%
Nephrotoxicity	+	0.4882	48.82%
Acute Oral Toxicity (c)	III	0.8461	84.61%
Estrogen receptor binding	-	0.6180	61.80%
Androgen receptor binding	-	0.8730	87.30%
Thyroid receptor binding	+	0.6070	60.70%
Glucocorticoid receptor binding	-	0.6142	61.42%
Aromatase binding	-	0.7788	77.88%
PPAR gamma	+	0.6095	60.95%
Honey bee toxicity	-	0.9900	99.00%
Biodegradation	+	0.7000	70.00%
Crustacea aquatic toxicity	+	0.8353	83.53%
Fish aquatic toxicity	+	0.8330	83.30%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL230	P35354	Cyclooxygenase-2	96.65%	89.63%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.90%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	94.87%	92.08%
CHEMBL2581	P07339	Cathepsin D	93.57%	98.95%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	93.16%	85.94%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.01%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	90.72%	97.29%
CHEMBL4040	P28482	MAP kinase ERK2	88.07%	83.82%
CHEMBL1829	O15379	Histone deacetylase 3	84.01%	95.00%
CHEMBL221	P23219	Cyclooxygenase-1	82.58%	90.17%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.48%	92.86%
CHEMBL1781	P11387	DNA topoisomerase I	81.50%	97.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.42%	89.34%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.05%	95.17%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	80.85%	91.81%

Plants that contains it

• Osmunda regalis

Cross-Links

• PubChem: 163192426
• LOTUS: LTS0182333
• wikiData: Q105178078