7-[(2S,3R,4S,5R,6R)-6-[[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3-(4-methoxyphenyl)chromen-4-one

Details

• Internal ID: 7597c64e-c842-477a-ad38-9f5da5a51a6a
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides
• IUPAC Name: 7-[(2S,3R,4S,5R,6R)-6-[[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3-(4-methoxyphenyl)chromen-4-one
• SMILES (Canonical): COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)COC5C(C(CO5)(CO)O)O)O)O)O
• SMILES (Isomeric): COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO[C@H]5[C@H]([C@@](CO5)(CO)O)O)O)O)O
• InChI: InChI=1S/C27H30O14/c1-36-13-4-2-12(3-5-13)15-8-37-17-7-14(6-16(29)19(17)20(15)30)40-25-23(33)22(32)21(31)18(41-25)9-38-26-24(34)27(35,10-28)11-39-26/h2-8,18,21-26,28-29,31-35H,9-11H2,1H3/t18-,21+,22+,23-,24-,25-,26-,27+/m1/s1
• InChI Key: VGKGODYADVWBQB-CDGNQSFJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₀O₁₄
• Molecular Weight: 578.50 g/mol
• Exact Mass: 578.16355563 g/mol
• Topological Polar Surface Area (TPSA): 214.00 Ų
• XlogP: -0.60

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	99.61%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.25%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.87%	94.00%
CHEMBL226	P30542	Adenosine A1 receptor	95.65%	95.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.32%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.13%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.66%	97.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.53%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.26%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.14%	86.33%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	91.24%	86.92%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.29%	95.89%
CHEMBL3922	P50579	Methionine aminopeptidase 2	87.58%	97.28%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.94%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.68%	94.45%
CHEMBL4208	P20618	Proteasome component C5	86.28%	90.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.14%	85.14%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	86.10%	95.53%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.81%	97.36%
CHEMBL1907	P15144	Aminopeptidase N	83.47%	93.31%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.10%	95.83%
CHEMBL4581	P52732	Kinesin-like protein 1	81.87%	93.18%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.62%	96.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.29%	97.14%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.21%	94.33%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.84%	95.71%
CHEMBL4302	P08183	P-glycoprotein 1	80.40%	92.98%

Plants that contains it

• Andira inermis
• Dalbergia sissoo

Cross-Links

• PubChem: 161291495
• LOTUS: LTS0070549
• wikiData: Q104957238