Succinic semialdehyde

Details

• Internal ID: 752fc8ec-7c16-43cb-9fae-181e0cc6864a
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Straight chain fatty acids
• IUPAC Name: 4-oxobutanoic acid
• SMILES (Canonical): C(CC(=O)O)C=O
• SMILES (Isomeric): C(CC(=O)O)C=O
• InChI: InChI=1S/C4H6O3/c5-3-1-2-4(6)7/h3H,1-2H2,(H,6,7)
• InChI Key: UIUJIQZEACWQSV-UHFFFAOYSA-N
• Popularity: 383 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄H₆O₃
• Molecular Weight: 102.09 g/mol
• Exact Mass: 102.031694049 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: -0.80
• Atomic LogP (AlogP): 0.05
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• 4-Oxobutanoic acid
• 692-29-5
• Succinic acid semialdehyde
• beta-Formylpropionic acid
• gamma-Oxybutyric acid
• 3-Formylpropanoic acid
• 3-Formylpropionic acid
• 4-oxo-butanoic acid
• succinate semialdehyde
• M73BX3CPMU
• DTXSID00219231
• CHEBI:16265
• RefChem:186337
• DTXCID20141722
• 627-360-7
• Succinaldehydic acid
• Butryaldehydic acid
• 4-Oxobutyric acid
• Butanoic acid, 4-oxo-
• 4-oxo-butyric acid
• Semi-aldehyde succinique [French]
• BRN 1745187
• Succinic semialdehyde monomer
• b-Formylpropionic Acid
• semialdehyde succinique
• 4-03-00-01554 (Beilstein Handbook Reference)
• Semi-aldehyde succinique
• UNII-M73BX3CPMU
• Butryaldehydate
• C00232
• Succinaldehydate
• gamma-Oxybutyrate
• 4-Oxobutanoicacid
• UIUJIQZEACWQSV-UHFFFAOYSA-N
• 3-Formylpropanoate
• Succinicsemialdehyde
• 4-ketobutyric acid
• beta-Formylpropionate
• SCHEMBL42879
• SCHEMBL59553
• SCHEMBL536763
• SCHEMBL3172501
• CHEMBL1615238
• SCHEMBL10354011
• SCHEMBL27521926
• LMFA06000118
• MFCD00010579
• AKOS006223730
• FS151074
• PD026754
• DB-055240
• HY-104071
• CS-0028111
• NS00015188
• EN300-66985
• 692S295
• Q4602542
• 75002101-E68F-401B-8773-972512002B60

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9524	95.24%
Caco-2	+	0.5596	55.96%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8625	86.25%
OATP2B1 inhibitior	-	0.8557	85.57%
OATP1B1 inhibitior	+	0.8856	88.56%
OATP1B3 inhibitior	+	0.9557	95.57%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9563	95.63%
P-glycoprotein inhibitior	-	0.9850	98.50%
P-glycoprotein substrate	-	0.9896	98.96%
CYP3A4 substrate	-	0.7778	77.78%
CYP2C9 substrate	-	0.5790	57.90%
CYP2D6 substrate	-	0.8555	85.55%
CYP3A4 inhibition	-	0.9728	97.28%
CYP2C9 inhibition	-	0.9732	97.32%
CYP2C19 inhibition	-	0.9861	98.61%
CYP2D6 inhibition	-	0.9702	97.02%
CYP1A2 inhibition	-	0.8384	83.84%
CYP2C8 inhibition	-	0.9911	99.11%
CYP inhibitory promiscuity	-	0.9953	99.53%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6535	65.35%
Carcinogenicity (trinary)	Non-required	0.7262	72.62%
Eye corrosion	+	0.9944	99.44%
Eye irritation	+	0.9744	97.44%
Skin irritation	+	0.8098	80.98%
Skin corrosion	+	0.9810	98.10%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8222	82.22%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.6962	69.62%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	-	0.8556	85.56%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.6001	60.01%
Acute Oral Toxicity (c)	IV	0.6216	62.16%
Estrogen receptor binding	-	0.9485	94.85%
Androgen receptor binding	-	0.9475	94.75%
Thyroid receptor binding	-	0.9234	92.34%
Glucocorticoid receptor binding	-	0.9158	91.58%
Aromatase binding	-	0.8875	88.75%
PPAR gamma	-	0.8495	84.95%
Honey bee toxicity	-	0.9666	96.66%
Biodegradation	+	0.8750	87.50%
Crustacea aquatic toxicity	-	0.8800	88.00%
Fish aquatic toxicity	-	0.7764	77.64%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	92.98%	83.82%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.70%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.73%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 1112
• LOTUS: LTS0054205
• wikiData: Q4602542