1-Hydroxy-6-methoxy-3-methyl-8-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione

Details

• Internal ID: 22bd8e84-6af9-4e6e-b12d-58abfb6c8fc6
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones
• IUPAC Name: 1-hydroxy-6-methoxy-3-methyl-8-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
• SMILES (Canonical): CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3OC4C(C(C(C(O4)COC5C(C(C(CO5)O)O)O)O)O)O)OC
• SMILES (Isomeric): CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3OC4C(C(C(C(O4)COC5C(C(C(CO5)O)O)O)O)O)O)OC
• InChI: InChI=1S/C27H30O14/c1-9-3-11-17(13(28)4-9)22(33)18-12(19(11)30)5-10(37-2)6-15(18)40-27-25(36)23(34)21(32)16(41-27)8-39-26-24(35)20(31)14(29)7-38-26/h3-6,14,16,20-21,23-29,31-32,34-36H,7-8H2,1-2H3
• InChI Key: AQAWTXYLEGFATL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₀O₁₄
• Molecular Weight: 578.50 g/mol
• Exact Mass: 578.16355563 g/mol
• Topological Polar Surface Area (TPSA): 222.00 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	98.96%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.76%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	96.22%	95.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.04%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.77%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.95%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.71%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.87%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.23%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	90.95%	94.73%
CHEMBL4208	P20618	Proteasome component C5	90.86%	90.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.65%	96.77%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.37%	99.15%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	89.93%	96.21%
CHEMBL4581	P52732	Kinesin-like protein 1	86.06%	93.18%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.39%	86.92%
CHEMBL3714130	P46095	G-protein coupled receptor 6	85.38%	97.36%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.13%	95.89%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.13%	96.90%
CHEMBL1951	P21397	Monoamine oxidase A	83.30%	91.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.04%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.88%	86.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.75%	91.07%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.52%	96.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.66%	96.95%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.54%	97.14%

Plants that contains it

• Rhamnus pallasii

Cross-Links

• PubChem: 163013208
• LOTUS: LTS0128308
• wikiData: Q104916691