Sebacaldehyde

Details

• Internal ID: 0ba2a49e-8af6-4ee1-a6ca-e944adc5ee38
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aldehydes > Medium-chain aldehydes
• IUPAC Name: decanedial
• SMILES (Canonical): C(CCCCC=O)CCCC=O
• SMILES (Isomeric): C(CCCCC=O)CCCC=O
• InChI: InChI=1S/C10H18O2/c11-9-7-5-3-1-2-4-6-8-10-12/h9-10H,1-8H2
• InChI Key: ZNWNWEHQFXOPGK-UHFFFAOYSA-N
• Popularity: 18 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈O₂
• Molecular Weight: 170.25 g/mol
• Exact Mass: 170.130679813 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.51
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 9

Synonyms

• decanedial
• 45037-67-0
• 1,10-decanedial
• EINECS 256-186-0
• starbld0009959
• 1,8-Octanedicarboxaldehyde
• SCHEMBL295488
• SCHEMBL453083
• 9YM9XE29K8
• SCHEMBL1891314
• DTXSID50196366
• ZNWNWEHQFXOPGK-UHFFFAOYSA-N
• MFCD24673699
• NS00057577
• G68651

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9812	98.12%
Caco-2	+	0.7838	78.38%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7021	70.21%
OATP2B1 inhibitior	-	0.8552	85.52%
OATP1B1 inhibitior	+	0.9511	95.11%
OATP1B3 inhibitior	+	0.9534	95.34%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8226	82.26%
P-glycoprotein inhibitior	-	0.9720	97.20%
P-glycoprotein substrate	-	0.9803	98.03%
CYP3A4 substrate	-	0.7431	74.31%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7350	73.50%
CYP3A4 inhibition	-	0.9669	96.69%
CYP2C9 inhibition	-	0.8471	84.71%
CYP2C19 inhibition	-	0.9439	94.39%
CYP2D6 inhibition	-	0.9660	96.60%
CYP1A2 inhibition	-	0.7319	73.19%
CYP2C8 inhibition	-	0.9918	99.18%
CYP inhibitory promiscuity	-	0.9295	92.95%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5643	56.43%
Carcinogenicity (trinary)	Non-required	0.7432	74.32%
Eye corrosion	+	1.0000	100.00%
Eye irritation	+	0.9873	98.73%
Skin irritation	+	0.7935	79.35%
Skin corrosion	+	0.6992	69.92%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4190	41.90%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.6467	64.67%
skin sensitisation	+	0.6886	68.86%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.9320	93.20%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.6287	62.87%
Acute Oral Toxicity (c)	II	0.5821	58.21%
Estrogen receptor binding	-	0.8219	82.19%
Androgen receptor binding	-	0.8847	88.47%
Thyroid receptor binding	-	0.6989	69.89%
Glucocorticoid receptor binding	-	0.8174	81.74%
Aromatase binding	-	0.7379	73.79%
PPAR gamma	+	0.6763	67.63%
Honey bee toxicity	-	0.8900	89.00%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	-	0.5664	56.64%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1829	O15379	Histone deacetylase 3	87.22%	95.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.30%	89.34%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.93%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.46%	96.09%

Plants that contains it

• Scutellaria baicalensis

Cross-Links

• PubChem: 3016433
• NPASS: NPC254976