julichrome Q6

Details

• Internal ID: a9ea535a-7fe4-42fd-a4a7-8afd30f61ab0
• Taxonomy: Benzenoids > Anthracenes
• IUPAC Name: [(1R)-1-[(1S,2S)-2,5,10-trihydroxy-2-methyl-4-oxo-1,3-dihydroanthracen-1-yl]ethyl] acetate
• SMILES (Canonical): CC(C1C2=C(C(=O)CC1(C)O)C(=C3C(=C2)C=CC=C3O)O)OC(=O)C
• SMILES (Isomeric): C[C@H]([C@@H]1C2=C(C(=O)C[C@]1(C)O)C(=C3C(=C2)C=CC=C3O)O)OC(=O)C
• InChI: InChI=1S/C19H20O6/c1-9(25-10(2)20)17-12-7-11-5-4-6-13(21)15(11)18(23)16(12)14(22)8-19(17,3)24/h4-7,9,17,21,23-24H,8H2,1-3H3/t9-,17-,19+/m1/s1
• InChI Key: ITWYRVHXDMFLBT-BJBLRFPOSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₀O₆
• Molecular Weight: 344.40 g/mol
• Exact Mass: 344.12598835 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 2.40

Synonyms

• CHEBI:145986

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	99.44%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.20%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.25%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.10%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	95.70%	94.75%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	95.27%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.42%	96.09%
CHEMBL240	Q12809	HERG	93.16%	89.76%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.92%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.60%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.73%	86.33%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.02%	93.03%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.96%	93.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.58%	94.00%
CHEMBL340	P08684	Cytochrome P450 3A4	84.29%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.16%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.72%	82.69%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.67%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.09%	99.23%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.64%	92.62%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	80.42%	85.30%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.18%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145944413
• LOTUS: LTS0080007
• wikiData: Q105120343