2-(1,3-Benzodioxol-5-yl)-5,6-dimethoxy-7-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one

Details

• Internal ID: d1874c3e-78e6-436b-84b0-a76318d48f45
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: 2-(1,3-benzodioxol-5-yl)-5,6-dimethoxy-7-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one
• SMILES (Canonical): COC1=C(C=C2C(=C1OC)C(=O)CC(O2)C3=CC4=C(C=C3)OCO4)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O
• SMILES (Isomeric): COC1=C(C=C2C(=C1OC)C(=O)CC(O2)C3=CC4=C(C=C3)OCO4)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O
• InChI: InChI=1S/C30H36O17/c1-39-27-17(7-16-20(28(27)40-2)12(32)6-14(44-16)11-3-4-13-15(5-11)43-10-42-13)45-30-26(38)24(36)22(34)19(47-30)9-41-29-25(37)23(35)21(33)18(8-31)46-29/h3-5,7,14,18-19,21-26,29-31,33-38H,6,8-10H2,1-2H3
• InChI Key: OFDQNMIAAIPYCU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₆O₁₇
• Molecular Weight: 668.60 g/mol
• Exact Mass: 668.19524968 g/mol
• Topological Polar Surface Area (TPSA): 242.00 Ų
• XlogP: -1.60

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.04%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.59%	96.09%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	97.43%	94.80%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	96.61%	96.77%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.35%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.51%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.15%	97.09%
CHEMBL2581	P07339	Cathepsin D	92.52%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.27%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.79%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.50%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.44%	89.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	89.33%	92.62%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.86%	94.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.56%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.47%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.97%	95.89%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.01%	96.21%
CHEMBL3401	O75469	Pregnane X receptor	81.88%	94.73%
CHEMBL4208	P20618	Proteasome component C5	81.59%	90.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.45%	95.89%
CHEMBL4247	Q9UM73	ALK tyrosine kinase receptor	80.97%	96.86%
CHEMBL2535	P11166	Glucose transporter	80.00%	98.75%

Plants that contains it

• Drimia indica

Cross-Links

• PubChem: 163061216
• LOTUS: LTS0103400
• wikiData: Q105190868