methyl 1-methoxy-9,10-dioxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-2-carboxylate

Details

• Internal ID: d8ea04cc-7f1a-4493-931c-d8d0f251adde
• Taxonomy: Benzenoids > Anthracenes > Anthracenecarboxylic acids and derivatives > Anthracenecarboxylic acids
• IUPAC Name: methyl 1-methoxy-9,10-dioxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-2-carboxylate
• SMILES (Canonical): COC1=C2C(=CC(=C1C(=O)OC)OC3C(C(C(C(O3)COC4C(C(C(CO4)O)O)O)O)O)O)C(=O)C5=CC=CC=C5C2=O
• SMILES (Isomeric): COC1=C2C(=CC(=C1C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O)O)O)C(=O)C5=CC=CC=C5C2=O
• InChI: InChI=1S/C28H30O15/c1-38-25-16-12(18(30)10-5-3-4-6-11(10)19(16)31)7-14(17(25)26(37)39-2)42-28-24(36)22(34)21(33)15(43-28)9-41-27-23(35)20(32)13(29)8-40-27/h3-7,13,15,20-24,27-29,32-36H,8-9H2,1-2H3/t13-,15-,20+,21-,22+,23-,24-,27+,28-/m1/s1
• InChI Key: WGNUXEMGVHKOSU-GVOKKYEVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₀O₁₅
• Molecular Weight: 606.50 g/mol
• Exact Mass: 606.15847025 g/mol
• Topological Polar Surface Area (TPSA): 228.00 Ų
• XlogP: -1.50

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	99.17%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.90%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.64%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	96.91%	83.82%
CHEMBL226	P30542	Adenosine A1 receptor	96.59%	95.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.13%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.83%	96.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.63%	85.14%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	89.79%	95.83%
CHEMBL2535	P11166	Glucose transporter	89.64%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.20%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.16%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	89.15%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.88%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.80%	99.23%
CHEMBL1951	P21397	Monoamine oxidase A	85.49%	91.49%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.19%	99.17%
CHEMBL5028	O14672	ADAM10	83.85%	97.50%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.60%	89.62%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.55%	91.07%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.46%	97.14%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	81.28%	96.67%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.40%	97.09%

Plants that contains it

• Saprosma scortechinii

Cross-Links

• PubChem: 10886588
• LOTUS: LTS0200500
• wikiData: Q105304651