scutianthraquinone A

Details

• Internal ID: 358bcaf0-1243-440a-8688-26e299459686
• Taxonomy: Benzenoids > Anthracenes > Anthracenecarboxylic acids and derivatives > Anthracenecarboxylic acids
• IUPAC Name: methyl 7-[2,5-dihydroxy-3-methoxycarbonyl-4-methyl-9-(2-methylbutanoyloxy)-10-oxoanthracen-9-yl]-3,8-dihydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylate
• SMILES (Canonical): CCC(C)C(=O)OC1(C2=C(C(=CC=C2)O)C(=O)C3=C(C(=C(C=C31)O)C(=O)OC)C)C4=C(C5=C(C=C4)C(=O)C6=CC(=C(C(=C6C5=O)C)C(=O)OC)O)O
• SMILES (Isomeric): CCC(C)C(=O)OC1(C2=C(C(=CC=C2)O)C(=O)C3=C(C(=C(C=C31)O)C(=O)OC)C)C4=C(C5=C(C=C4)C(=O)C6=CC(=C(C(=C6C5=O)C)C(=O)OC)O)O
• InChI: InChI=1S/C39H32O13/c1-7-15(2)36(47)52-39(20-9-8-10-23(40)31(20)35(46)27-17(4)29(38(49)51-6)25(42)14-22(27)39)21-12-11-18-30(33(21)44)34(45)26-16(3)28(37(48)50-5)24(41)13-19(26)32(18)43/h8-15,40-42,44H,7H2,1-6H3
• InChI Key: LUBCWELSQUOSLN-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₃₂O₁₃
• Molecular Weight: 708.70 g/mol
• Exact Mass: 708.18429107 g/mol
• Topological Polar Surface Area (TPSA): 211.00 Ų
• XlogP: 7.90

Synonyms

• CHEBI:66453
• 1160579-07-6
• (2,9'-Bianthracene)-3',7-dicarboxylic acid, 9,9',10,10'-tetrahydro-1,2',5',6-tetrahydroxy-4',8-dimethyl-9'-(2-methyl-1-oxobutoxy)-9,10,10'-trioxo-, 3',7-dimethyl ester, (+)-
• CHEMBL453764
• DTXSID101099851
• Q27135014
• (+)-3',7-Dimethyl 9,9',10,10'-tetrahydro-1,2',5',6-tetrahydroxy-4',8-dimethyl-9'-(2-methyl-1-oxobutoxy)-9,10,10'-trioxo[2,9'-bianthracene]-3',7-dicarboxylate
• dimethyl 1,2',5',6-tetrahydroxy-4',8-dimethyl-9'-[(2-methylbutanoyl)oxy]-9,10,10'-trioxo-9,9',10,10'-tetrahydro-2,9'-bianthracene-3',7-dicarboxylate

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
CHEMBL2581	P07339	Cathepsin D	99.46%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.96%	91.11%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	96.16%	96.38%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	95.48%	95.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.70%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.80%	96.00%
CHEMBL2535	P11166	Glucose transporter	90.53%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.17%	95.56%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.69%	97.21%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.71%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	88.55%	94.73%
CHEMBL226	P30542	Adenosine A1 receptor	88.53%	95.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.54%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.04%	99.15%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	87.00%	96.67%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.55%	90.71%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.31%	93.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.72%	94.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.11%	91.07%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.74%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.56%	86.33%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.23%	93.03%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.89%	96.95%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.59%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.33%	95.89%
CHEMBL4208	P20618	Proteasome component C5	80.09%	90.00%

Plants that contains it

• Scutia myrtina

Cross-Links

• PubChem: 44156991
• LOTUS: LTS0208742
• wikiData: Q27135014