2-(9,10-Dihydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydrobenzo[g]isochromen-5-yl)-1,8-dihydroxy-3,5-dimethoxy-6-methylanthracene-9,10-dione

Details

• Internal ID: 6cac9251-25ff-4ef8-81ba-cd324346dbbb
• Taxonomy: Lignans, neolignans and related compounds > Arylnaphthalene lignans
• IUPAC Name: 2-(9,10-dihydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydrobenzo[g]isochromen-5-yl)-1,8-dihydroxy-3,5-dimethoxy-6-methylanthracene-9,10-dione
• SMILES (Canonical): CC1CC2=C(C3=C(C(=CC(=C3)OC)O)C(=C2C(=O)O1)O)C4=C(C=C5C(=C4O)C(=O)C6=C(C=C(C(=C6C5=O)OC)C)O)OC
• SMILES (Isomeric): CC1CC2=C(C3=C(C(=CC(=C3)OC)O)C(=C2C(=O)O1)O)C4=C(C=C5C(=C4O)C(=O)C6=C(C=C(C(=C6C5=O)OC)C)O)OC
• InChI: InChI=1S/C32H26O11/c1-11-6-17(33)24-26(31(11)42-5)27(35)16-10-19(41-4)25(30(38)22(16)29(24)37)20-14-7-12(2)43-32(39)23(14)28(36)21-15(20)8-13(40-3)9-18(21)34/h6,8-10,12,33-34,36,38H,7H2,1-5H3
• InChI Key: YJAPVGBCSVKHAD-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₂₆O₁₁
• Molecular Weight: 586.50 g/mol
• Exact Mass: 586.14751164 g/mol
• Topological Polar Surface Area (TPSA): 169.00 Ų
• XlogP: 6.00

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	99.36%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.73%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	98.28%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.04%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	96.58%	99.15%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	95.88%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.93%	94.00%
CHEMBL2535	P11166	Glucose transporter	94.57%	98.75%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	92.14%	96.21%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.77%	85.14%
CHEMBL2581	P07339	Cathepsin D	90.86%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.56%	86.33%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	86.81%	94.80%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.69%	95.89%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	86.07%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.11%	99.17%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	84.85%	91.79%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.68%	92.94%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	84.42%	97.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.98%	97.14%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.90%	91.07%
CHEMBL2056	P21728	Dopamine D1 receptor	82.63%	91.00%
CHEMBL4208	P20618	Proteasome component C5	82.52%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.13%	97.09%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	81.92%	92.68%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	81.62%	82.67%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	80.78%	82.38%

Plants that contains it

• Pyrenacantha kaurabassana

Cross-Links

• PubChem: 122178802
• LOTUS: LTS0085760
• wikiData: Q105349150