(10R)-1,6,8,10-tetrahydroxy-3-methyl-9-oxo-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-2-carboxylic acid

Details

• Internal ID: c1622798-3607-4b0f-9023-11c1f714cfa3
• Taxonomy: Benzenoids > Anthracenes > Anthracenecarboxylic acids and derivatives > Anthracenecarboxylic acids
• IUPAC Name: (10R)-1,6,8,10-tetrahydroxy-3-methyl-9-oxo-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-2-carboxylic acid
• SMILES (Canonical): CC1=CC2=C(C(=C1C(=O)O)O)C(=O)C3=C(C2(C4C(C(C(C(O4)CO)O)O)O)O)C=C(C=C3O)O
• SMILES (Isomeric): CC1=CC2=C(C(=C1C(=O)O)O)C(=O)C3=C([C@]2([C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C=C(C=C3O)O
• InChI: InChI=1S/C22H22O12/c1-6-2-8-14(16(27)12(6)21(31)32)17(28)13-9(3-7(24)4-10(13)25)22(8,33)20-19(30)18(29)15(26)11(5-23)34-20/h2-4,11,15,18-20,23-27,29-30,33H,5H2,1H3,(H,31,32)/t11-,15-,18+,19-,20-,22-/m1/s1
• InChI Key: IMQUHRBVZKYJPT-QKTUWLIOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₂O₁₂
• Molecular Weight: 478.40 g/mol
• Exact Mass: 478.11112613 g/mol
• Topological Polar Surface Area (TPSA): 225.00 Ų
• XlogP: -0.80

Synonyms

There are no found synonyms.

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	98.64%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.03%	89.00%
CHEMBL2581	P07339	Cathepsin D	90.70%	98.95%
CHEMBL3194	P02766	Transthyretin	88.94%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.55%	95.56%
CHEMBL4208	P20618	Proteasome component C5	88.25%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	88.12%	94.73%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	87.65%	96.38%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.85%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.52%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.43%	86.33%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	83.32%	94.42%
CHEMBL4040	P28482	MAP kinase ERK2	82.09%	83.82%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.67%	96.00%

Plants that contains it

• Rumex japonicus

Cross-Links

• PubChem: 101437335
• LOTUS: LTS0197267
• wikiData: Q105115874