8-Hydroxy-5-deazaflavin

Details

• Internal ID: ad01b0a0-6bee-44dc-a97e-3a148c1fb3ea
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives
• IUPAC Name: 10-(2,3,4,5-tetrahydroxypentyl)-1H-pyrimido[4,5-b]quinoline-2,4,8-trione
• SMILES (Canonical): C1=CC(=O)C=C2C1=CC3=C(N2CC(C(C(CO)O)O)O)NC(=O)NC3=O
• SMILES (Isomeric): C1=CC(=O)C=C2C1=CC3=C(N2CC(C(C(CO)O)O)O)NC(=O)NC3=O
• InChI: InChI=1S/C16H17N3O7/c20-6-12(23)13(24)11(22)5-19-10-4-8(21)2-1-7(10)3-9-14(19)17-16(26)18-15(9)25/h1-4,11-13,20,22-24H,5-6H2,(H2,17,18,25,26)
• InChI Key: HJMIIBXYFPJZBP-UHFFFAOYSA-N
• Popularity: 47 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₇N₃O₇
• Molecular Weight: 363.32 g/mol
• Exact Mass: 363.10664989 g/mol
• Topological Polar Surface Area (TPSA): 159.00 Ų
• XlogP: -3.00

Synonyms

• 37333-48-5
• 10-(2,3,4,5-tetrahydroxypentyl)-1H-pyrimido[4,5-b]quinoline-2,4,8-trione
• Factor Fo
• 8-HDF cpd
• F(420)
• DTXSID50958446
• PD157660
• 1-Deoxy-1-(2,4-dihydroxy-8-oxopyrimido[4,5-b]quinolin-10(8H)-yl)pentitol
• D-Ribitol, 1-deoxy-1-(3,4-dihydro-8-hydroxy-2,4-dioxopyrimido(4,5-b)quinolin-10(2H)-yl)-

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
CHEMBL4040	P28482	MAP kinase ERK2	99.17%	83.82%
CHEMBL2581	P07339	Cathepsin D	97.58%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.80%	94.45%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	94.51%	86.92%
CHEMBL255	P29275	Adenosine A2b receptor	94.46%	98.59%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.63%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.41%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	91.36%	94.75%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.05%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.85%	89.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	84.38%	91.71%
CHEMBL3401	O75469	Pregnane X receptor	83.43%	94.73%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	82.44%	83.10%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.32%	90.71%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.55%	93.40%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.56%	93.03%
CHEMBL1929	P47989	Xanthine dehydrogenase	80.54%	96.12%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 122079
• LOTUS: LTS0073801
• wikiData: Q77566840