Microcystbiopterin B

Details

• Internal ID: 249f5a71-5122-4973-968a-d72dade650e7
• Taxonomy: Organoheterocyclic compounds > Pteridines and derivatives > Pterins and derivatives > Biopterins and derivatives
• IUPAC Name: 2-amino-6-[(1R,2S)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-1-hydroxypropyl]-3H-pteridin-4-one
• SMILES (Canonical): CC(C(C1=CN=C2C(=N1)C(=O)NC(=N2)N)O)OC3C(C(C(C(O3)CO)O)OC)O
• SMILES (Isomeric): C[C@@H]([C@@H](C1=CN=C2C(=N1)C(=O)NC(=N2)N)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)OC)O
• InChI: InChI=1S/C16H23N5O8/c1-5(28-15-11(25)12(27-2)10(24)7(4-22)29-15)9(23)6-3-18-13-8(19-6)14(26)21-16(17)20-13/h3,5,7,9-12,15,22-25H,4H2,1-2H3,(H3,17,18,20,21,26)/t5-,7+,9-,10+,11+,12-,15-/m0/s1
• InChI Key: ZQLTUOZZFIPZMO-DZFNSMJESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₃N₅O₈
• Molecular Weight: 413.38 g/mol
• Exact Mass: 413.15466271 g/mol
• Topological Polar Surface Area (TPSA): 202.00 Ų
• XlogP: -3.50

Synonyms

• DTXSID301334291

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.06%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.85%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.43%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.05%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	92.81%	94.73%
CHEMBL1937	Q92769	Histone deacetylase 2	92.73%	94.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.19%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.38%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.25%	97.09%
CHEMBL2581	P07339	Cathepsin D	88.42%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.96%	89.34%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.71%	99.17%
CHEMBL2424504	P29375	Lysine-specific demethylase 5A	86.02%	99.23%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.91%	96.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.65%	86.92%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.89%	90.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.57%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584151
• LOTUS: LTS0130908
• wikiData: Q77280188