Violaceimide C

Details

• Internal ID: 71f31443-afa2-4674-ae2e-8f833ac9b52c
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid esters
• IUPAC Name: 2-[(2S)-3-methoxy-2-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]-3-oxopropyl]sulfanylacetic acid
• SMILES (Canonical): CC1CC(=O)N(C1=O)C(CSCC(=O)O)C(=O)OC
• SMILES (Isomeric): C[C@@H]1CC(=O)N(C1=O)[C@H](CSCC(=O)O)C(=O)OC
• InChI: InChI=1S/C11H15NO6S/c1-6-3-8(13)12(10(6)16)7(11(17)18-2)4-19-5-9(14)15/h6-7H,3-5H2,1-2H3,(H,14,15)/t6-,7-/m1/s1
• InChI Key: XGOZKMUGJUCPHS-RNFRBKRXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₅NO₆S
• Molecular Weight: 289.31 g/mol
• Exact Mass: 289.06200837 g/mol
• Topological Polar Surface Area (TPSA): 126.00 Ų
• XlogP: -0.10
• Atomic LogP (AlogP): -0.26
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6045	60.45%
Caco-2	+	0.5126	51.26%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Lysosomes	0.4838	48.38%
OATP2B1 inhibitior	-	0.8566	85.66%
OATP1B1 inhibitior	+	0.8950	89.50%
OATP1B3 inhibitior	+	0.9318	93.18%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9024	90.24%
P-glycoprotein inhibitior	-	0.9381	93.81%
P-glycoprotein substrate	-	0.7566	75.66%
CYP3A4 substrate	+	0.5282	52.82%
CYP2C9 substrate	+	0.5969	59.69%
CYP2D6 substrate	-	0.8817	88.17%
CYP3A4 inhibition	-	0.9751	97.51%
CYP2C9 inhibition	-	0.8804	88.04%
CYP2C19 inhibition	-	0.8630	86.30%
CYP2D6 inhibition	-	0.9293	92.93%
CYP1A2 inhibition	-	0.8596	85.96%
CYP2C8 inhibition	-	0.9389	93.89%
CYP inhibitory promiscuity	-	0.9687	96.87%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6326	63.26%
Eye corrosion	-	0.9758	97.58%
Eye irritation	-	0.8478	84.78%
Skin irritation	-	0.7764	77.64%
Skin corrosion	-	0.9304	93.04%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5833	58.33%
Micronuclear	-	0.5300	53.00%
Hepatotoxicity	+	0.5996	59.96%
skin sensitisation	-	0.8954	89.54%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.5202	52.02%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.6484	64.84%
Acute Oral Toxicity (c)	III	0.6093	60.93%
Estrogen receptor binding	-	0.7092	70.92%
Androgen receptor binding	+	0.6190	61.90%
Thyroid receptor binding	-	0.6024	60.24%
Glucocorticoid receptor binding	-	0.6571	65.71%
Aromatase binding	-	0.9098	90.98%
PPAR gamma	-	0.6836	68.36%
Honey bee toxicity	-	0.8825	88.25%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	-	0.6676	66.76%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.13%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.05%	85.14%
CHEMBL2581	P07339	Cathepsin D	97.76%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	91.22%	90.17%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.21%	93.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.74%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.44%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	83.54%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591259
• LOTUS: LTS0230635
• wikiData: Q105327718