12,14-Nonacosanedione

Details

• Internal ID: 79b587e3-9e52-4460-884b-e52666c3b39f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > 1,3-dicarbonyl compounds > Beta-diketones
• IUPAC Name: nonacosane-12,14-dione
• SMILES (Canonical): CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCC
• SMILES (Isomeric): CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCC
• InChI: InChI=1S/C29H56O2/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-26-29(31)27-28(30)25-23-21-19-17-12-10-8-6-4-2/h3-27H2,1-2H3
• InChI Key: ODJOAWUARZQRLR-UHFFFAOYSA-N
• Popularity: 3 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: 12.30
• Atomic LogP (AlogP): 9.92
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 26

Synonyms

• nonacosane-12,14-dione
• 58141-94-9
• Nonacosan-12,14-dion
• SCHEMBL7760601
• DTXSID70340844
• CHEBI:176727
• ODJOAWUARZQRLR-UHFFFAOYSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9922	99.22%
Caco-2	-	0.5558	55.58%
Blood Brain Barrier	+	0.9580	95.80%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6003	60.03%
OATP2B1 inhibitior	-	0.8499	84.99%
OATP1B1 inhibitior	+	0.9417	94.17%
OATP1B3 inhibitior	+	0.9476	94.76%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.7686	76.86%
P-glycoprotein inhibitior	-	0.5937	59.37%
P-glycoprotein substrate	-	0.8847	88.47%
CYP3A4 substrate	-	0.7051	70.51%
CYP2C9 substrate	-	0.8078	80.78%
CYP2D6 substrate	-	0.7781	77.81%
CYP3A4 inhibition	-	0.9506	95.06%
CYP2C9 inhibition	-	0.9011	90.11%
CYP2C19 inhibition	-	0.9223	92.23%
CYP2D6 inhibition	-	0.9248	92.48%
CYP1A2 inhibition	+	0.5549	55.49%
CYP2C8 inhibition	-	0.9764	97.64%
CYP inhibitory promiscuity	-	0.9034	90.34%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5800	58.00%
Carcinogenicity (trinary)	Non-required	0.7369	73.69%
Eye corrosion	+	0.9663	96.63%
Eye irritation	+	0.9711	97.11%
Skin irritation	+	0.5813	58.13%
Skin corrosion	-	0.7566	75.66%
Ames mutagenesis	-	0.9900	99.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5484	54.84%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.6924	69.24%
skin sensitisation	-	0.7160	71.60%
Respiratory toxicity	-	0.9889	98.89%
Reproductive toxicity	-	0.8425	84.25%
Mitochondrial toxicity	-	0.9625	96.25%
Nephrotoxicity	+	0.6175	61.75%
Acute Oral Toxicity (c)	II	0.4510	45.10%
Estrogen receptor binding	-	0.7430	74.30%
Androgen receptor binding	-	0.8939	89.39%
Thyroid receptor binding	-	0.5185	51.85%
Glucocorticoid receptor binding	-	0.7735	77.35%
Aromatase binding	-	0.7381	73.81%
PPAR gamma	-	0.5545	55.45%
Honey bee toxicity	-	0.9938	99.38%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.8338	83.38%
Fish aquatic toxicity	+	0.8337	83.37%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	93.66%	99.17%
CHEMBL4040	P28482	MAP kinase ERK2	93.33%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.26%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.63%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	91.25%	89.63%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	91.13%	92.08%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	90.37%	97.29%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	88.43%	95.17%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	85.36%	92.86%
CHEMBL299	P17252	Protein kinase C alpha	83.81%	98.03%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.00%	94.33%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	81.77%	85.94%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.47%	100.00%

Plants that contains it

• Eucalyptus pulverulenta

Cross-Links

• PubChem: 568008
• LOTUS: LTS0001936
• wikiData: Q82110696