9-[4-[5-(4,5-Dihydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]-1,8-dihydroxy-5,6-dimethoxy-3-methyl-5,6-dihydrobenzo[a]anthracene-7,12-dione

Details

• Internal ID: 4f5841db-e285-4beb-9fc4-fde73a57c92a
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones
• IUPAC Name: 9-[4-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]-1,8-dihydroxy-5,6-dimethoxy-3-methyl-5,6-dihydrobenzo[a]anthracene-7,12-dione
• SMILES (Canonical): CC1C(CCC(O1)OC2CC(OC(C2O)C)C3=C(C4=C(C=C3)C(=O)C5=C(C4=O)C(C(C6=C5C(=CC(=C6)C)O)OC)OC)O)OC7CC(C(C(O7)C)O)O
• SMILES (Isomeric): CC1C(CCC(O1)OC2CC(OC(C2O)C)C3=C(C4=C(C=C3)C(=O)C5=C(C4=O)C(C(C6=C5C(=CC(=C6)C)O)OC)OC)O)OC7CC(C(C(O7)C)O)O
• InChI: InChI=1S/C39H48O14/c1-15-11-21-29(22(40)12-15)31-32(39(48-6)38(21)47-5)37(46)30-20(36(31)45)8-7-19(35(30)44)25-14-26(34(43)18(4)49-25)53-27-10-9-24(16(2)50-27)52-28-13-23(41)33(42)17(3)51-28/h7-8,11-12,16-18,23-28,33-34,38-44H,9-10,13-14H2,1-6H3
• InChI Key: NLGPIAQPPWHQDB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₄₈O₁₄
• Molecular Weight: 740.80 g/mol
• Exact Mass: 740.30440620 g/mol
• Topological Polar Surface Area (TPSA): 200.00 Ų
• XlogP: 2.20

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	99.29%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.25%	98.95%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	97.88%	96.38%
CHEMBL1951	P21397	Monoamine oxidase A	97.20%	91.49%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.30%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.75%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.67%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.14%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.78%	99.23%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	91.54%	96.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.37%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.31%	97.09%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	89.41%	92.88%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.09%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.07%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.05%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.82%	96.09%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	88.77%	95.64%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.59%	86.33%
CHEMBL226	P30542	Adenosine A1 receptor	86.16%	95.93%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.90%	91.24%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	85.73%	93.03%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	85.01%	97.33%
CHEMBL2056	P21728	Dopamine D1 receptor	84.05%	91.00%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	83.13%	90.93%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.12%	99.15%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.70%	97.14%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	82.56%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	82.49%	91.19%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.44%	96.95%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	81.97%	96.67%
CHEMBL3401	O75469	Pregnane X receptor	81.48%	94.73%
CHEMBL4208	P20618	Proteasome component C5	81.33%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.08%	94.45%
CHEMBL301	P24941	Cyclin-dependent kinase 2	80.83%	91.23%

Plants that contains it

• Astrantia major

Cross-Links

• PubChem: 162815313
• LOTUS: LTS0133824
• wikiData: Q105182751