6-[(3,4-Dihydroxyphenyl)methyl]-2,10-dihydroxy-5-(4-hydroxy-2-methoxyphenyl)-1,3-dimethoxy-9H-benzo[A]xanthen-9-one

Details

• Internal ID: 41956514-748a-4109-82d2-9b3606e5fd0f
• Taxonomy: Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
• IUPAC Name: 6-[(3,4-dihydroxyphenyl)methyl]-9,10-dihydroxy-5-(4-hydroxy-2-methoxyphenyl)-1,3-dimethoxybenzo[a]xanthen-2-one
• SMILES (Canonical): COC1=CC2=C(C(=C3C(=CC4=CC(=C(C=C4O3)O)O)C2=C(C1=O)OC)CC5=CC(=C(C=C5)O)O)C6=C(C=C(C=C6)O)OC
• SMILES (Isomeric): COC1=CC2=C(C(=C3C(=CC4=CC(=C(C=C4O3)O)O)C2=C(C1=O)OC)CC5=CC(=C(C=C5)O)O)C6=C(C=C(C=C6)O)OC
• InChI: InChI=1S/C33H26O10/c1-40-27-12-17(34)5-6-18(27)29-19-13-28(41-2)31(39)33(42-3)30(19)21-10-16-11-24(37)25(38)14-26(16)43-32(21)20(29)8-15-4-7-22(35)23(36)9-15/h4-7,9-14,34-38H,8H2,1-3H3
• InChI Key: WPNYFKJDYXQIGA-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₂₆O₁₀
• Molecular Weight: 582.60 g/mol
• Exact Mass: 582.15259702 g/mol
• Topological Polar Surface Area (TPSA): 155.00 Ų
• XlogP: 3.70

Synonyms

• 38185-48-7
• M7S05DR0QK
• 6-[(3,4-DIHYDROXYPHENYL)METHYL]-2,10-DIHYDROXY-5-(4-HYDROXY-2-METHOXYPHENYL)-1,3-DIMETHOXY-9H-BENZO[A]XANTHEN-9-ONE
• 9H-Benzo(a)xanthen-9-one, 6-((3,4-dihydroxyphenyl)methyl)-2,10-dihydroxy-5-(4-hydroxy-2-methoxyphenyl)-1,3-dimethoxy-
• 6-((3,4-Dihydroxyphenyl)methyl)-2,10-dihydroxy-5-(4-hydroxy-2-methoxyphenyl)-1,3-dimethoxy-9H-benzo(a)xanthen-9-one
• EINECS 253-817-1
• UNII-M7S05DR0QK
• DTXSID30959113
• 6-[(3,4-Dihydroxyphenyl)methyl]-9,10-dihydroxy-5-(4-hydroxy-2-methoxyphenyl)-1,3-dimethoxy-2H-benzo[a]xanthen-2-one

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	99.43%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.96%	91.49%
CHEMBL2581	P07339	Cathepsin D	97.94%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.44%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.56%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.10%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.84%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.94%	89.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.81%	96.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.73%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.43%	86.33%
CHEMBL2535	P11166	Glucose transporter	88.36%	98.75%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	87.96%	95.17%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	87.92%	95.53%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.91%	95.50%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	86.78%	96.21%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.69%	92.62%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	85.76%	80.78%
CHEMBL1255126	O15151	Protein Mdm4	85.38%	90.20%
CHEMBL3194	P02766	Transthyretin	84.66%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.84%	96.09%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	82.68%	96.67%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.66%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.30%	99.23%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	81.24%	94.03%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	80.62%	92.29%
CHEMBL4208	P20618	Proteasome component C5	80.18%	90.00%

Plants that contains it

• Pterocarpus santalinus

Cross-Links

• PubChem: 5490179
• LOTUS: LTS0076210
• wikiData: Q82939730