8-hydroxy-5,10-dimethoxy-3-methyl-3-[(E)-2-(1,3,5-trihydroxy-9-oxoxanthen-2-yl)ethenyl]-2H-[1,4]dioxino[2,3-c]xanthen-7-one

Details

• Internal ID: d6992502-4b14-43d7-b152-c42a6c77e6a6
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
• IUPAC Name: 8-hydroxy-5,10-dimethoxy-3-methyl-3-[(E)-2-(1,3,5-trihydroxy-9-oxoxanthen-2-yl)ethenyl]-2H-[1,4]dioxino[2,3-c]xanthen-7-one
• SMILES (Canonical): CC1(COC2=C3C(=CC(=C2O1)OC)C(=O)C4=C(C=C(C=C4O3)OC)O)C=CC5=C(C6=C(C=C5O)OC7=C(C6=O)C=CC=C7O)O
• SMILES (Isomeric): CC1(COC2=C3C(=CC(=C2O1)OC)C(=O)C4=C(C=C(C=C4O3)OC)O)/C=C/C5=C(C6=C(C=C5O)OC7=C(C6=O)C=CC=C7O)O
• InChI: InChI=1S/C33H24O12/c1-33(8-7-15-19(35)12-22-25(26(15)37)27(38)16-5-4-6-18(34)29(16)43-22)13-42-32-30-17(11-23(41-3)31(32)45-33)28(39)24-20(36)9-14(40-2)10-21(24)44-30/h4-12,34-37H,13H2,1-3H3/b8-7+
• InChI Key: QOZYFXVLETZBHD-BQYQJAHWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₂₄O₁₂
• Molecular Weight: 612.50 g/mol
• Exact Mass: 612.12677620 g/mol
• Topological Polar Surface Area (TPSA): 170.00 Ų
• XlogP: 5.70

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	99.35%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	99.26%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	97.57%	93.99%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.55%	89.00%
CHEMBL2581	P07339	Cathepsin D	95.08%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.08%	94.00%
CHEMBL220	P22303	Acetylcholinesterase	94.37%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.10%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.24%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	93.20%	94.75%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.92%	99.15%
CHEMBL2535	P11166	Glucose transporter	90.10%	98.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.15%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	88.72%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.94%	85.14%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.72%	96.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	86.43%	97.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.29%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.47%	92.62%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.59%	97.14%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.99%	96.77%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.25%	92.94%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	83.15%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.95%	97.09%
CHEMBL1907	P15144	Aminopeptidase N	81.82%	93.31%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.52%	95.50%
CHEMBL3194	P02766	Transthyretin	81.43%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.10%	96.09%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.04%	90.24%

Plants that contains it

• Mesua ferrea

Cross-Links

• PubChem: 102149342
• LOTUS: LTS0006386
• wikiData: Q105225240