10-Undecenal

Details

• Internal ID: d1d77f07-2296-41cc-9ac4-d4ab21befd18
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aldehydes > Medium-chain aldehydes
• IUPAC Name: undec-10-enal
• SMILES (Canonical): C=CCCCCCCCCC=O
• SMILES (Isomeric): C=CCCCCCCCCC=O
• InChI: InChI=1S/C11H20O/c1-2-3-4-5-6-7-8-9-10-11-12/h2,11H,1,3-10H2
• InChI Key: OFHHDSQXFXLTKC-UHFFFAOYSA-N
• Popularity: 97 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₂₀O
• Molecular Weight: 168.28 g/mol
• Exact Mass: 168.151415257 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.49
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 9

Synonyms

• 112-45-8
• Undec-10-enal
• Undecylenic aldehyde
• 10-UNDECEN-1-AL
• Hendecenal
• Undecylenaldehyde
• 1-Undecen-10-al
• 10-Undecylenealdehyde
• 10-Hendecenal
• 10-Undecenyl aldehyde
• C-11 aldehyde, undecylenic
• Aldehyde C-11, undecylenic
• Undecylene aldehyde
• FEMA No. 3095
• NSC 44900
• Undec-10-en-al
• n-Undecylenic aldehyde
• undec-10-en-1-al
• DU1OTA08RY
• DTXSID3037757
• MFCD00007032
• NSC-44900
• 10-Undecylenic aldehyde
• EINECS 203-973-1
• UNII-DU1OTA08RY
• BRN 1746480
• undecylenal
• AI3-03940
• undecylenicaldehyde
• n-UNDECYLENIC ALDEHYDE (10-1)
• UNDECYLENAL [INCI]
• EC 203-973-1
• 10-Undecen-1-yl aldehyde
• Undecylenic aldehyde, 95%
• WLN: VH9U1
• 4-01-00-03520 (Beilstein Handbook Reference)
• 10-UNDECENAL [FCC]
• SCHEMBL107549
• 10-UNDECENAL [FHFI]
• CHEMBL3185269
• DTXCID1017757
• FEMA 3095
• AMY6063
• CHEBI:125536
• NSC44900
• STR02813
• Tox21_302293
• LMFA06000067
• 10-Undecenyl Aldehyde, 10-Undecenal
• AKOS015902232
• CS-W020162
• HY-W018829
• NCGC00164054-01
• NCGC00255582-01
• 10-Undecenal, >=95%, FG, stabilized
• CAS-112-45-8
• SY051707
• FT-0607200
• U0011
• D92749
• EN300-1720825
• J-002781
• 10-UNDECEN-1-AL (ALDEHYDE C-11 UNDECYLENIC)
• BRD-K33235400-001-01-2
• Q20033560

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9874	98.74%
Caco-2	+	0.8038	80.38%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Plasma membrane	0.6052	60.52%
OATP2B1 inhibitior	-	0.8569	85.69%
OATP1B1 inhibitior	+	0.9493	94.93%
OATP1B3 inhibitior	+	0.9379	93.79%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8305	83.05%
P-glycoprotein inhibitior	-	0.9770	97.70%
P-glycoprotein substrate	-	0.9668	96.68%
CYP3A4 substrate	-	0.6674	66.74%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7492	74.92%
CYP3A4 inhibition	-	0.9566	95.66%
CYP2C9 inhibition	-	0.8837	88.37%
CYP2C19 inhibition	-	0.9130	91.30%
CYP2D6 inhibition	-	0.9722	97.22%
CYP1A2 inhibition	-	0.5807	58.07%
CYP2C8 inhibition	-	0.9709	97.09%
CYP inhibitory promiscuity	-	0.8113	81.13%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5100	51.00%
Carcinogenicity (trinary)	Non-required	0.6693	66.93%
Eye corrosion	+	0.9965	99.65%
Eye irritation	+	0.9910	99.10%
Skin irritation	+	0.7532	75.32%
Skin corrosion	-	0.8612	86.12%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3648	36.48%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.6250	62.50%
skin sensitisation	+	0.8778	87.78%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	-	0.9333	93.33%
Mitochondrial toxicity	-	0.8625	86.25%
Nephrotoxicity	+	0.6943	69.43%
Acute Oral Toxicity (c)	III	0.8421	84.21%
Estrogen receptor binding	-	0.9080	90.80%
Androgen receptor binding	-	0.8971	89.71%
Thyroid receptor binding	-	0.7276	72.76%
Glucocorticoid receptor binding	-	0.7260	72.60%
Aromatase binding	-	0.7218	72.18%
PPAR gamma	+	0.5439	54.39%
Honey bee toxicity	-	0.7467	74.67%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.7957	79.57%

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	92.27%	95.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.00%	89.34%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.93%	99.17%
CHEMBL4070	P19784	Casein kinase II alpha (prime)	80.74%	91.67%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.53%	96.09%

Plants that contains it

• Etlingera elatior

Cross-Links

• PubChem: 8187
• LOTUS: LTS0016680
• wikiData: Q20033560