[(2R,3S,4R)-4-[(2R,3R,4R)-3,4-diacetyloxy-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-6-yl]-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-3-yl] acetate

Details

• Internal ID: adbc4b1a-4159-4a46-8385-a0a0e7179ee8
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
• IUPAC Name: [(2R,3S,4R)-4-[(2R,3R,4R)-3,4-diacetyloxy-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-6-yl]-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-3-yl] acetate
• SMILES (Canonical): CC(=O)OC1C(C2=C(C=C(C=C2)OC)OC1C3=CC(=C(C=C3)OC)OC)C4=C(C=C5C(=C4)C(C(C(O5)C6=CC(=C(C=C6)OC)OC)OC(=O)C)OC(=O)C)OC
• SMILES (Isomeric): CC(=O)O[C@H]1[C@H](C2=C(C=C(C=C2)OC)O[C@@H]1C3=CC(=C(C=C3)OC)OC)C4=C(C=C5C(=C4)[C@H]([C@@H]([C@H](O5)C6=CC(=C(C=C6)OC)OC)OC(=O)C)OC(=O)C)OC
• InChI: InChI=1S/C42H44O14/c1-21(43)52-40-29-19-28(32(49-7)20-34(29)56-39(42(40)54-23(3)45)25-11-15-31(48-6)36(17-25)51-9)37-27-13-12-26(46-4)18-33(27)55-38(41(37)53-22(2)44)24-10-14-30(47-5)35(16-24)50-8/h10-20,37-42H,1-9H3/t37-,38-,39-,40-,41+,42-/m1/s1
• InChI Key: HZKNSRSZXKJPGO-VKASZKMESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₄₄O₁₄
• Molecular Weight: 772.80 g/mol
• Exact Mass: 772.27310607 g/mol
• Topological Polar Surface Area (TPSA): 153.00 Ų
• XlogP: 5.60

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.94%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.56%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.80%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.92%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.78%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.76%	99.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.10%	86.92%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.93%	95.89%
CHEMBL2535	P11166	Glucose transporter	85.34%	98.75%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.71%	92.62%
CHEMBL2581	P07339	Cathepsin D	84.57%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.52%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.52%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	83.09%	91.19%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.09%	96.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.75%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.79%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.14%	97.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.99%	99.23%
CHEMBL4208	P20618	Proteasome component C5	80.26%	90.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.02%	92.94%

Plants that contains it

• Acacia fasciculifera

Cross-Links

• PubChem: 162868664
• LOTUS: LTS0076738
• wikiData: Q105035735