Glucodichotomine B

Details

• Internal ID: f7dab628-8dc1-49c8-bcda-c99cf7270860
• Taxonomy: Alkaloids and derivatives > Harmala alkaloids
• IUPAC Name: 1-[(1R)-2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid
• SMILES (Canonical): C1=CC=C2C(=C1)C3=CC(=NC(=C3N2)C(CO)OC4C(C(C(C(O4)CO)O)O)O)C(=O)O
• SMILES (Isomeric): C1=CC=C2C(=C1)C3=CC(=NC(=C3N2)[C@H](CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=O)O
• InChI: InChI=1S/C20H22N2O9/c23-6-12(30-20-18(27)17(26)16(25)13(7-24)31-20)15-14-9(5-11(22-15)19(28)29)8-3-1-2-4-10(8)21-14/h1-5,12-13,16-18,20-21,23-27H,6-7H2,(H,28,29)/t12-,13+,16+,17-,18+,20+/m0/s1
• InChI Key: WQKKQBMRVKDLBP-GOPHKZMVSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₂N₂O₉
• Molecular Weight: 434.40 g/mol
• Exact Mass: 434.13253028 g/mol
• Topological Polar Surface Area (TPSA): 186.00 Ų
• XlogP: -0.90

Synonyms

• 845673-16-7
• CHEBI:70226
• HY-N10387
• CS-0498891
• E83704
• Q27138566
• 1-[(1R)-2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.12%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.18%	96.09%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	93.99%	94.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.25%	99.17%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	92.17%	89.44%
CHEMBL2581	P07339	Cathepsin D	91.96%	98.95%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	89.96%	94.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.99%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	88.18%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.78%	99.23%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	87.18%	89.67%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.43%	96.00%
CHEMBL1811	P34995	Prostanoid EP1 receptor	84.20%	95.71%
CHEMBL1781	P11387	DNA topoisomerase I	84.05%	97.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.99%	94.00%
CHEMBL213	P08588	Beta-1 adrenergic receptor	82.67%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	81.60%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.99%	89.00%
CHEMBL4040	P28482	MAP kinase ERK2	80.20%	83.82%

Plants that contains it

• Stellaria dichotoma

Cross-Links

• PubChem: 11154764
• LOTUS: LTS0153901
• wikiData: Q27138566