6-hydroxy-2-(hydroxymethyl)-1-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione

Details

• Internal ID: 73d099b9-e9f9-4134-afbf-1cb41735c00f
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones
• IUPAC Name: 6-hydroxy-2-(hydroxymethyl)-1-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
• SMILES (Canonical): COC1=C2C(=CC(=C1CO)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2=O)C=CC(=C4)O
• SMILES (Isomeric): COC1=C2C(=CC(=C1CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(C2=O)C=CC(=C4)O
• InChI: InChI=1S/C22H22O11/c1-31-21-12(6-23)13(32-22-20(30)19(29)18(28)14(7-24)33-22)5-11-15(21)17(27)9-3-2-8(25)4-10(9)16(11)26/h2-5,14,18-20,22-25,28-30H,6-7H2,1H3/t14-,18-,19+,20-,22-/m1/s1
• InChI Key: KQUIQIKQHTZZJE-MNKKRNMXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₂O₁₁
• Molecular Weight: 462.40 g/mol
• Exact Mass: 462.11621151 g/mol
• Topological Polar Surface Area (TPSA): 183.00 Ų
• XlogP: -0.60

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	98.72%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.12%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.77%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.17%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.56%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	92.11%	95.93%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.79%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.24%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	87.00%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.34%	96.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.42%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.29%	86.33%
CHEMBL2535	P11166	Glucose transporter	82.79%	98.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.63%	97.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.98%	86.92%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.78%	99.23%
CHEMBL4208	P20618	Proteasome component C5	80.54%	90.00%

Plants that contains it

• Plocama calabrica

Cross-Links

• PubChem: 10972609
• LOTUS: LTS0055478
• wikiData: Q105144817