3-Cyclohexene-1-carboxaldehyde

Details

• Internal ID: c352604b-e7e3-4254-ac73-7fefcb872555
• Taxonomy: Organic oxygen compounds > Organic oxides
• IUPAC Name: cyclohex-3-ene-1-carbaldehyde
• InChI: InChI=1S/C7H10O/c8-6-7-4-2-1-3-5-7/h1-2,6-7H,3-5H2
• InChI Key: DCFDVJPDXYGCOK-UHFFFAOYSA-N
• Popularity: 134 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₀O
• Molecular Weight: 110.15 g/mol
• Exact Mass: 110.073164938 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.54
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• 100-50-5
• Cyclohex-3-ene-1-carbaldehyde
• 1,2,3,6-Tetrahydrobenzaldehyde
• 4-Formylcyclohexene
• Cyclohexene-4-carboxaldehyde
• 1-Formyl-3-cyclohexene
• 1-Cyclohexene-4-carboxaldehyde
• 1,2,5,6-Tetrahydrobenzaldehyde
• 3-Cyclohexen-1-aldehyde
• 4-Cyclohexene-1-carboxaldehyde
• delta1-Tetrahydrobenzaldehyde
• 3-Cyclohexene-1-carbaldehyde
• NSC 16241
• DTXSID1026661
• HSDB 5334
• EINECS 202-858-3
• UN2498
• BRN 0774001
• AI3-21661
• NSC-16241
• GAK9539347
• DTXCID006661
• EC 202-858-3
• 4-07-00-00134 (Beilstein Handbook Reference)
• .DELTA.1-TETRAHYDROBENZALDEHYDE
• .DELTA.3-TETRAHYDROBENZALDEHYDE
• 3-CYCLOHEXEN-1-ALDEHYDE [HSDB]
• 4Formylcyclohexene
• 1Formyl3cyclohexene
• 3Cyclohexen1aldehyde
• Cyclohex3ene1carbaldehyde
• Cyclohexene4carboxaldehyde
• RefChem:500721
• 1Cyclohexene4carboxaldehyde
• 4Cyclohexene1carboxaldehyde
• delta1Tetrahydrobenzaldehyde
• 1,2,3,6tetrahydrobenzaldehyde
• 1,2,5,6tetrahydrobenzaldehyde
• DELTA3-TETRAHYDROBENZALDEHYDE
• DELTA 1-TETRAHYDROBENZALDEHYDE
• (+-)-3-CYCLOHEXENE-1-CARBOXALDEHYDE
• (.+-.)-3-CYCLOHEXENE-1-CARBOXALDEHYDE
• 3-CYCLOHEXENE-1-CARBOXALDEHYDE, (+-)-
• 202-858-3
• cyclohex-3-enecarbaldehyde
• MFCD00001572
• 4-Formyl-1-cyclohexene
• Benzaldehyde, tetrahydro-
• UNII-GAK9539347
• EINECS 215-315-0
• 3-cyclohexenecarbaldehyde
• WLN: L6UTJ DVH
• 3-cyclohexenecarboxaldehyde
• 1,2,3,6-Tetrahydrobenzaldehyde(1,2,5,6)
• 3-cyclohexene carboxaldehyde
• SCHEMBL42869
• 1,3,6-Tetrahydrobenzaldehyde
• 1,5,6-Tetrahydrobenzaldehyde
• 3-cyclohexene-1-carboaldehyde
• SCHEMBL263353
• 1,2,3,6-tetrahydrobenzaldehyd
• 3-Cyclohexene-1-carbaldehyde #
• CHEMBL3188123
• NSC16241
• STR03930
• Tox21_201059
• SBB068360
• 3-Cyclohexene-1-carboxaldehyde, 97%
• AKOS000119878
• AKOS016843227
• EBC-618150
• UN 2498
• NCGC00248910-01
• NCGC00258612-01
• CAS-100-50-5
• FC170544
• NS00002610
• ST50690384
• EN300-18427
• 3-CYCLOHEXENE-1-CARBOXALDEHYDE, (+/-)-
• F225159
• Q27278997
• Z57936862
• F8889-7486
• 1,2,3,6-Tetrahydrobenzaldehyde [UN2498] [Flammable liquid]

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9946	99.46%
Caco-2	+	0.6998	69.98%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Plasma membrane	0.6020	60.20%
OATP2B1 inhibitior	-	0.8541	85.41%
OATP1B1 inhibitior	+	0.9573	95.73%
OATP1B3 inhibitior	+	0.9544	95.44%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.9662	96.62%
P-glycoprotein inhibitior	-	0.9910	99.10%
P-glycoprotein substrate	-	0.9717	97.17%
CYP3A4 substrate	-	0.6674	66.74%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.7735	77.35%
CYP3A4 inhibition	-	0.9671	96.71%
CYP2C9 inhibition	-	0.9362	93.62%
CYP2C19 inhibition	-	0.9426	94.26%
CYP2D6 inhibition	-	0.9789	97.89%
CYP1A2 inhibition	-	0.7342	73.42%
CYP2C8 inhibition	-	0.9452	94.52%
CYP inhibitory promiscuity	-	0.7901	79.01%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6200	62.00%
Carcinogenicity (trinary)	Non-required	0.6653	66.53%
Eye corrosion	+	1.0000	100.00%
Eye irritation	+	0.9789	97.89%
Skin irritation	+	0.8517	85.17%
Skin corrosion	-	0.9181	91.81%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7580	75.80%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	+	0.6552	65.52%
skin sensitisation	+	0.8817	88.17%
Respiratory toxicity	-	0.8333	83.33%
Reproductive toxicity	-	0.8778	87.78%
Mitochondrial toxicity	-	0.9125	91.25%
Nephrotoxicity	+	0.5706	57.06%
Acute Oral Toxicity (c)	III	0.8164	81.64%
Estrogen receptor binding	-	0.9539	95.39%
Androgen receptor binding	-	0.8641	86.41%
Thyroid receptor binding	-	0.8748	87.48%
Glucocorticoid receptor binding	-	0.8593	85.93%
Aromatase binding	-	0.8212	82.12%
PPAR gamma	-	0.8625	86.25%
Honey bee toxicity	-	0.7650	76.50%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.7300	73.00%
Fish aquatic toxicity	+	0.9025	90.25%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	84.24%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.23%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.35%	91.11%

Plants that contains it

• Mesosphaerum suaveolens

Cross-Links

• PubChem: 7508
• LOTUS: LTS0195781
• wikiData: Q27278997