cis-Crotonaldehyde

Details

• Internal ID: f6223ca6-bf52-4c0b-84f9-a0dea3ada824
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated aldehydes > Enals
• IUPAC Name: (Z)-but-2-enal
• SMILES (Canonical): CC=CC=O
• SMILES (Isomeric): C/C=C\C=O
• InChI: InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2-
• InChI Key: MLUCVPSAIODCQM-IHWYPQMZSA-N
• Popularity: 21 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄H₆O
• Molecular Weight: 70.09 g/mol
• Exact Mass: 70.041864811 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 0.76
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• (Z)-Crotonaldehyde
• (cis)-Crotonaldehyde
• (Z)-but-2-enal
• 2-Butenal, (Z)-
• 15798-64-8
• 2-Butenal, (2Z)-
• (Z)-2-Butenal
• Crotonaldehyde, (Z)-
• UNII-RB9WCA91QT
• RB9WCA91QT
• (2Z)-2-Butenal
• NSC-56354
• (cis)-2-butenal
• (2Z)-crotonaldehyde
• (cis)-but-2-enal
• (2Z)-but-2-enal
• .beta.-Methyl acrolein
• CROTONALDEHYDE, (2Z)-
• DTXSID10873005
• MLUCVPSAIODCQM-IHWYPQMZSA-N
• CROTONALDEHYDE Z-FORM [MI]
• NSC56354
• Q27288042

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9949	99.49%
Caco-2	+	0.7868	78.68%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.3921	39.21%
OATP2B1 inhibitior	-	0.8823	88.23%
OATP1B1 inhibitior	+	0.9211	92.11%
OATP1B3 inhibitior	+	0.9641	96.41%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9138	91.38%
P-glycoprotein inhibitior	-	0.9878	98.78%
P-glycoprotein substrate	-	0.9889	98.89%
CYP3A4 substrate	-	0.7431	74.31%
CYP2C9 substrate	-	0.7979	79.79%
CYP2D6 substrate	-	0.8748	87.48%
CYP3A4 inhibition	-	0.9825	98.25%
CYP2C9 inhibition	-	0.9532	95.32%
CYP2C19 inhibition	-	0.9570	95.70%
CYP2D6 inhibition	-	0.9760	97.60%
CYP1A2 inhibition	-	0.8084	80.84%
CYP2C8 inhibition	-	0.9959	99.59%
CYP inhibitory promiscuity	-	0.8948	89.48%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.7283	72.83%
Carcinogenicity (trinary)	Non-required	0.6069	60.69%
Eye corrosion	+	1.0000	100.00%
Eye irritation	+	0.9937	99.37%
Skin irritation	+	0.9371	93.71%
Skin corrosion	+	0.9867	98.67%
Ames mutagenesis	+	0.9700	97.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7869	78.69%
Micronuclear	+	0.6800	68.00%
Hepatotoxicity	+	0.7375	73.75%
skin sensitisation	+	0.9333	93.33%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	-	0.8222	82.22%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	+	0.7102	71.02%
Acute Oral Toxicity (c)	III	0.7443	74.43%
Estrogen receptor binding	-	0.9396	93.96%
Androgen receptor binding	-	0.8948	89.48%
Thyroid receptor binding	-	0.8368	83.68%
Glucocorticoid receptor binding	-	0.8175	81.75%
Aromatase binding	-	0.8770	87.70%
PPAR gamma	-	0.8925	89.25%
Honey bee toxicity	-	0.8781	87.81%
Biodegradation	+	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	-	0.4777	47.77%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.74%	95.56%

Plants that contains it

• Aloe africana
• Aloe ferox
• Aloe spicata
• Aloe vera
• Artemisia argyi
• Artemisia montana
• Artemisia princeps
• Patrinia scabiosifolia
• Patrinia villosa
• Zanthoxylum bungeanum
• Zanthoxylum schinifolium

Cross-Links

• PubChem: 643950
• NPASS: NPC85185