Decanoyl acetaldehyde

Details

• Internal ID: 533b4734-02c2-4d99-a08d-454d83be63c0
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aldehydes > Medium-chain aldehydes
• IUPAC Name: 3-oxododecanal
• SMILES (Canonical): CCCCCCCCCC(=O)CC=O
• SMILES (Isomeric): CCCCCCCCCC(=O)CC=O
• InChI: InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-12(14)10-11-13/h11H,2-10H2,1H3
• InChI Key: QBDCOUHKEVYWLO-UHFFFAOYSA-N
• Popularity: 27 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₂O₂
• Molecular Weight: 198.30 g/mol
• Exact Mass: 198.161979940 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.29
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 10

Synonyms

• 56505-80-7
• Houttuynin
• NKP6GP1IRH
• DTXSID20205050
• RefChem:131222
• DTXCID20127541
• 3-Oxododecanal
• Houttuynine
• Dodecanal, 3-oxo-
• CHEBI:80815
• BRN 1771322
• starbld0047715
• UNII-NKP6GP1IRH
• 4-01-00-03730 (Beilstein Handbook Reference)
• SCHEMBL379850
• CHEMBL443876
• SCHEMBL1144900
• GCA50580
• DB-294466
• C16947
• Q27149858

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9921	99.21%
Caco-2	+	0.8160	81.60%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.5530	55.30%
OATP2B1 inhibitior	-	0.8488	84.88%
OATP1B1 inhibitior	+	0.8734	87.34%
OATP1B3 inhibitior	+	0.9445	94.45%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.6800	68.00%
P-glycoprotein inhibitior	-	0.9659	96.59%
P-glycoprotein substrate	-	0.9049	90.49%
CYP3A4 substrate	-	0.6790	67.90%
CYP2C9 substrate	-	0.8058	80.58%
CYP2D6 substrate	-	0.7877	78.77%
CYP3A4 inhibition	-	0.9631	96.31%
CYP2C9 inhibition	-	0.9001	90.01%
CYP2C19 inhibition	-	0.9145	91.45%
CYP2D6 inhibition	-	0.9331	93.31%
CYP1A2 inhibition	+	0.6390	63.90%
CYP2C8 inhibition	-	0.9396	93.96%
CYP inhibitory promiscuity	-	0.8989	89.89%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5800	58.00%
Carcinogenicity (trinary)	Non-required	0.7213	72.13%
Eye corrosion	+	0.9767	97.67%
Eye irritation	+	0.9887	98.87%
Skin irritation	+	0.7709	77.09%
Skin corrosion	-	0.5583	55.83%
Ames mutagenesis	-	0.9300	93.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.6403	64.03%
skin sensitisation	-	0.8357	83.57%
Respiratory toxicity	-	0.9333	93.33%
Reproductive toxicity	-	0.8836	88.36%
Mitochondrial toxicity	-	0.9500	95.00%
Nephrotoxicity	+	0.5903	59.03%
Acute Oral Toxicity (c)	III	0.5685	56.85%
Estrogen receptor binding	-	0.9261	92.61%
Androgen receptor binding	-	0.8618	86.18%
Thyroid receptor binding	-	0.6315	63.15%
Glucocorticoid receptor binding	-	0.7904	79.04%
Aromatase binding	-	0.8268	82.68%
PPAR gamma	+	0.6935	69.35%
Honey bee toxicity	-	0.9898	98.98%
Biodegradation	+	0.8500	85.00%
Crustacea aquatic toxicity	+	0.8168	81.68%
Fish aquatic toxicity	+	0.8165	81.65%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL230	P35354	Cyclooxygenase-2	97.18%	89.63%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	94.50%	85.94%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.14%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.10%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	92.01%	92.08%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	90.23%	97.29%
CHEMBL2581	P07339	Cathepsin D	90.11%	98.95%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.99%	92.86%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.06%	91.11%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	81.06%	91.81%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.02%	97.25%

Plants that contains it

• Houttuynia cordata

Cross-Links

• PubChem: 122640
• NPASS: NPC301919
• LOTUS: LTS0144370
• wikiData: Q27149858