Pseuduvarine B

Details

• Internal ID: 78d1819d-2f2c-4437-a830-1a9dae06249a
• Taxonomy: Alkaloids and derivatives > Aporphines > 4,5-dioxoaporphines
• IUPAC Name: 14-amino-15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-11,12-dione
• SMILES (Canonical): CN1C2=CC3=CC=CC=C3C4=C2C(=C(C(=C4OC)OC)N)C(=O)C1=O
• SMILES (Isomeric): CN1C2=CC3=CC=CC=C3C4=C2C(=C(C(=C4OC)OC)N)C(=O)C1=O
• InChI: InChI=1S/C19H16N2O4/c1-21-11-8-9-6-4-5-7-10(9)12-13(11)14(16(22)19(21)23)15(20)18(25-3)17(12)24-2/h4-8H,20H2,1-3H3
• InChI Key: DECOIJXMXXMADL-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₆N₂O₄
• Molecular Weight: 336.30 g/mol
• Exact Mass: 336.11100700 g/mol
• Topological Polar Surface Area (TPSA): 81.90 Ų
• XlogP: 3.20

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.80%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.94%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.69%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.42%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.45%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.58%	98.95%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	89.31%	85.94%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	88.16%	96.67%
CHEMBL2535	P11166	Glucose transporter	86.80%	98.75%
CHEMBL2056	P21728	Dopamine D1 receptor	85.72%	91.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.35%	99.23%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	83.54%	80.78%
CHEMBL3384	Q16512	Protein kinase N1	82.63%	80.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.83%	96.00%

Plants that contains it

• Annona squamosa
• Pseuduvaria rugosa

Cross-Links

• PubChem: 53350138
• NPASS: NPC135182
• LOTUS: LTS0030296
• wikiData: Q104977105