2-Octenal

Details

• Internal ID: 1d38b178-de83-40f2-84c0-a76cce269f98
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aldehydes > Medium-chain aldehydes
• IUPAC Name: (E)-oct-2-enal
• SMILES (Canonical): CCCCCC=CC=O
• SMILES (Isomeric): CCCCC/C=C/C=O
• InChI: InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3/b7-6+
• InChI Key: LVBXEMGDVWVTGY-VOTSOKGWSA-N
• Popularity: 746 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₄O
• Molecular Weight: 126.20 g/mol
• Exact Mass: 126.104465066 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.32
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

• 2-OCTENAL
• (E)-Oct-2-enal
• (E)-2-Octenal
• 2548-87-0
• 2363-89-5
• trans-2-Octen-1-al
• (E)-2-Octen-1-al
• 2-Octen-1-al
• 2-Octenal, (E)-
• 2-Octenal, (2E)-
• 2-Octenel
• trans-oct-2-enal
• oct-2-enal
• OCTENAL
• FEMA No. 3215
• 2-trans-octenal
• octene-1-oxide
• trans-octen-2-al
• CCRIS 3418
• (2E)-2-Octenal
• EINECS 219-115-4
• EINECS 219-833-8
• UNII-2MU4QO235A
• AI3-36269
• CHEBI:61748
• UNII-55N91D7775
• 55N91D7775
• 2-(E)-octenal
• oct-(e)-2-enal
• Oct-2(E)-enal
• oct-2-en-1-al
• (2E)-oct-2-enal
• 25447-69-2
• CHEBI:61725
• (2E)-octenal
• oct - 2 - enal
• (2E)-2-Octenal #
• 2-OCTENAL [FHFI]
• methyl2-isothiocyanatobenzoate
• SCHEMBL159708
• 2MU4QO235A
• CHEMBL448058
• (E) - oct - 2 - enal
• LVBXEMGDVWVTGY-VOTSOKGWSA-
• DTXSID40858789
• BCP18963
• LMFA06000029
• MFCD00007011
• (E)-2-OCTEN-1-AL [FCC]
• AKOS015915261
• trans-2-Octenal, technical grade, 94%
• AS-75664
• LS-98074
• LS-98075
• trans-2-octen-1-al FCC, No Antioxidant
• HY-113146
• trans-2-Octenal, >=95%, stabilized, FG
• CS-0062276
• CS-0200283
• O0176
• C21138
• D91827
• trans-2-Octenal, analytical reference material
• A817874
• A1-01903
• J-016016
• Q2448755
• trans-2-Octenal stabilized with 0.50% alpha-tocopherol
• InChI=1/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3/b7-6+

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9947	99.47%
Caco-2	+	0.9442	94.42%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Plasma membrane	0.4699	46.99%
OATP2B1 inhibitior	-	0.8608	86.08%
OATP1B1 inhibitior	+	0.7959	79.59%
OATP1B3 inhibitior	+	0.9115	91.15%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9325	93.25%
P-glycoprotein inhibitior	-	0.9895	98.95%
P-glycoprotein substrate	-	0.9398	93.98%
CYP3A4 substrate	-	0.6650	66.50%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.8597	85.97%
CYP3A4 inhibition	-	0.9909	99.09%
CYP2C9 inhibition	-	0.9288	92.88%
CYP2C19 inhibition	-	0.9386	93.86%
CYP2D6 inhibition	-	0.9612	96.12%
CYP1A2 inhibition	+	0.7147	71.47%
CYP2C8 inhibition	-	0.9464	94.64%
CYP inhibitory promiscuity	-	0.7350	73.50%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5500	55.00%
Carcinogenicity (trinary)	Non-required	0.5964	59.64%
Eye corrosion	+	0.9910	99.10%
Eye irritation	+	0.9816	98.16%
Skin irritation	+	0.9425	94.25%
Skin corrosion	-	0.7641	76.41%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6130	61.30%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.5301	53.01%
skin sensitisation	+	0.9575	95.75%
Respiratory toxicity	-	0.9111	91.11%
Reproductive toxicity	-	0.9778	97.78%
Mitochondrial toxicity	-	0.9500	95.00%
Nephrotoxicity	+	0.5832	58.32%
Acute Oral Toxicity (c)	III	0.7461	74.61%
Estrogen receptor binding	-	0.8607	86.07%
Androgen receptor binding	-	0.6934	69.34%
Thyroid receptor binding	-	0.7471	74.71%
Glucocorticoid receptor binding	-	0.6601	66.01%
Aromatase binding	-	0.8151	81.51%
PPAR gamma	-	0.6698	66.98%
Honey bee toxicity	-	0.9840	98.40%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6953	69.53%
Fish aquatic toxicity	+	0.9535	95.35%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL230	P35354	Cyclooxygenase-2	92.93%	89.63%
CHEMBL2581	P07339	Cathepsin D	92.18%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	91.42%	92.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.28%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	86.29%	97.29%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	85.65%	85.94%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	85.22%	92.86%
CHEMBL1781	P11387	DNA topoisomerase I	82.09%	97.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.07%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.30%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	80.85%	94.73%

Plants that contains it

• Angelica acutiloba
• Angelica gigas
• Angelica sinensis
• Anthemis aciphylla
• Arctium lappa
• Artemisia argyi
• Artemisia montana
• Artemisia princeps
• Aspalathus linearis
• Bupleurum chinense
• Bupleurum falcatum
• Bupleurum scorzonerifolium
• Capsicum annuum
• Dendrobium chrysanthum
• Etlingera walang
• Gossypium hirsutum
• Juglans nigra
• Laennecia filaginoides
• Lanxangia tsaoko
• Melia azedarach
• Panax notoginseng
• Patrinia scabiosifolia
• Patrinia villosa
• Schisandra chinensis
• Scleromitrion diffusum
• Vitis vinifera
• Zingiber officinale

Cross-Links

• PubChem: 5283324
• NPASS: NPC33761
• LOTUS: LTS0136829
• wikiData: Q2448755