Dichotomide VII

Details

• Internal ID: 5f5ab83a-97c3-4190-ba7b-ba87efd71bdb
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: 1-acetyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-pyrido[3,4-b]indole-3-carboxamide
• SMILES (Canonical): CC(=O)C1=C2C(=CC(=N1)C(=O)N)C3=C(N2)C(=CC=C3)OC4C(C(C(C(O4)CO)O)O)O
• SMILES (Isomeric): CC(=O)C1=C2C(=CC(=N1)C(=O)N)C3=C(N2)C(=CC=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
• InChI: InChI=1S/C20H21N3O8/c1-7(25)13-15-9(5-10(22-13)19(21)29)8-3-2-4-11(14(8)23-15)30-20-18(28)17(27)16(26)12(6-24)31-20/h2-5,12,16-18,20,23-24,26-28H,6H2,1H3,(H2,21,29)/t12-,16-,17+,18-,20-/m1/s1
• InChI Key: OWGHIJSRWBEFSS-GUPBPSBKSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₁N₃O₈
• Molecular Weight: 431.40 g/mol
• Exact Mass: 431.13286464 g/mol
• Topological Polar Surface Area (TPSA): 188.00 Ų
• XlogP: -0.60

Synonyms

• CHEBI:70215
• Q27138555

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.92%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.82%	91.11%
CHEMBL220	P22303	Acetylcholinesterase	95.88%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.77%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.04%	99.17%
CHEMBL2581	P07339	Cathepsin D	90.00%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.99%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.16%	85.14%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.08%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.56%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.29%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.76%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.58%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	82.86%	94.73%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	81.79%	97.88%
CHEMBL213	P08588	Beta-1 adrenergic receptor	81.75%	95.56%
CHEMBL2535	P11166	Glucose transporter	81.66%	98.75%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.84%	86.92%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.18%	95.83%

Plants that contains it

• Stellaria dichotoma

Cross-Links

• PubChem: 50906512
• LOTUS: LTS0090116
• wikiData: Q27138555