3-hydroxy-7-methoxy-3-[(4-methoxyphenyl)methyl]-5-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-2H-chromen-4-one

Details

• Internal ID: 141101cd-0271-47bb-9c07-c934deac6997
• Taxonomy: Phenylpropanoids and polyketides > Homoisoflavonoids > Homoisoflavans
• IUPAC Name: 3-hydroxy-7-methoxy-3-[(4-methoxyphenyl)methyl]-5-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-2H-chromen-4-one
• SMILES (Canonical): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=CC4=C3C(=O)C(CO4)(CC5=CC=C(C=C5)OC)O)OC)O)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=CC4=C3C(=O)C(CO4)(CC5=CC=C(C=C5)OC)O)OC)O)O)O)O)O)O
• InChI: InChI=1S/C30H38O15/c1-13-21(31)23(33)25(35)28(43-13)41-11-19-22(32)24(34)26(36)29(45-19)44-18-9-16(40-3)8-17-20(18)27(37)30(38,12-42-17)10-14-4-6-15(39-2)7-5-14/h4-9,13,19,21-26,28-29,31-36,38H,10-12H2,1-3H3
• InChI Key: KSHJZZNTIIWCHH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₈O₁₅
• Molecular Weight: 638.60 g/mol
• Exact Mass: 638.22107050 g/mol
• Topological Polar Surface Area (TPSA): 223.00 Ų
• XlogP: -1.30

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%
CHEMBL2581	P07339	Cathepsin D	97.81%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.92%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.86%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.73%	86.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	94.37%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.48%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.79%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.09%	97.09%
CHEMBL4208	P20618	Proteasome component C5	91.31%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.16%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.35%	95.89%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.76%	96.61%
CHEMBL3714130	P46095	G-protein coupled receptor 6	88.40%	97.36%
CHEMBL226	P30542	Adenosine A1 receptor	88.30%	95.93%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.99%	92.62%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.91%	85.14%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.45%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.00%	89.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	85.63%	94.80%
CHEMBL5957	P21589	5'-nucleotidase	82.55%	97.78%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.13%	97.14%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.03%	86.92%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.97%	97.25%

Plants that contains it

• Albuca bracteata

Cross-Links

• PubChem: 73093544
• LOTUS: LTS0133492
• wikiData: Q105145410