8-demethyl-8-D-glucosyltetracenomycin C

Details

• Internal ID: c6f33c62-80ef-41c3-aa7e-e1aca1928637
• Taxonomy: Benzenoids > Naphthacenes > Tetracenequinones
• IUPAC Name: methyl (6aR,7S,10aR)-6a,7,10a,12-tetrahydroxy-8-methoxy-1-methyl-6,10,11-trioxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7H-tetracene-2-carboxylate
• InChI: InChI=1S/C28H28O16/c1-8-15-9(5-11(16(8)25(38)42-3)43-26-21(34)20(33)18(31)13(7-29)44-26)4-10-17(19(15)32)24(37)27(39)14(30)6-12(41-2)23(36)28(27,40)22(10)35/h4-6,13,18,20-21,23,26,29,31-34,36,39-40H,7H2,1-3H3/t13-,18-,20+,21-,23-,26-,27-,28-/m1/s1
• InChI Key: KFCYCGQFYQCWHV-KZHGEDNHSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₂₈O₁₆
• Molecular Weight: 620.50 g/mol
• Exact Mass: 620.13773480 g/mol
• Topological Polar Surface Area (TPSA): 267.00 Ų
• XlogP: -1.70

Synonyms

• methyl (6aR,7S,10aR)-6a,7,10a,12-tetrahydroxy-8-methoxy-1-methyl-6,10,11-trioxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7H-tetracene-2-carboxylate
• Methyl (6ar,7S,10ar)-6a,7,10a,12-tetrahydroxy-8-methoxy-1-methyl-6,10,11-trioxo-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-6,6a,7,10,10a,11-hexahydrotetracene-2-carboxylic acid
• methyl (6aR,7S,10aR)-6a,7,10a,12-tetrahydroxy-8-methoxy-1-methyl-6,10,11-trioxo-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-7H-tetracene-2-carboxylate
• Methyl (6ar,7S,10ar)-6a,7,10a,12-tetrahydroxy-8-methoxy-1-methyl-6,10,11-trioxo-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6,6a,7,10,10a,11-hexahydrotetracene-2-carboxylic acid
• RefChem:107049
• CHEBI:219065

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	99.18%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.26%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.80%	94.00%
CHEMBL2581	P07339	Cathepsin D	94.34%	98.95%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	92.65%	95.17%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	91.04%	96.21%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	90.76%	94.42%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.22%	96.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	90.04%	86.92%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.00%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.66%	96.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.31%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.81%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.22%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.20%	99.23%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.49%	91.07%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.69%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.32%	99.17%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.71%	96.90%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.19%	97.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.93%	95.56%
CHEMBL5925	P22413	Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	80.41%	92.38%
CHEMBL4208	P20618	Proteasome component C5	80.33%	90.00%
CHEMBL1993	P26358	DNA (cytosine-5)-methyltransferase 1	80.14%	95.44%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21602076
• LOTUS: LTS0112328
• wikiData: Q77502536