Neosartin B

Details

• Internal ID: 645389a0-31cd-43f1-bd25-dadedaf3404c
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indolecarboxylic acids and derivatives
• IUPAC Name: 3-(hydroxymethyl)-3-methoxy-2-methylpyrazino[1,2-a]indole-1,4-dione
• SMILES (Canonical): CN1C(=O)C2=CC3=CC=CC=C3N2C(=O)C1(CO)OC
• SMILES (Isomeric): CN1C(=O)C2=CC3=CC=CC=C3N2C(=O)C1(CO)OC
• InChI: InChI=1S/C14H14N2O4/c1-15-12(18)11-7-9-5-3-4-6-10(9)16(11)13(19)14(15,8-17)20-2/h3-7,17H,8H2,1-2H3
• InChI Key: DFCDASXHYAJPIW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₄N₂O₄
• Molecular Weight: 274.27 g/mol
• Exact Mass: 274.09535693 g/mol
• Topological Polar Surface Area (TPSA): 71.80 Ų
• XlogP: 1.20

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.45%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.00%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.92%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.69%	86.33%
CHEMBL4208	P20618	Proteasome component C5	87.17%	90.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	86.64%	93.99%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.50%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.99%	97.25%
CHEMBL3524	P56524	Histone deacetylase 4	83.06%	92.97%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.32%	94.00%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	81.12%	85.49%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587205
• LOTUS: LTS0219677
• wikiData: Q77560379