[(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-[2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxochromen-3-yl)phenoxy]-6-(hydroxymethyl)oxan-4-yl] (E)-3-phenylprop-2-enoate

Details

• Internal ID: ff09ea95-01cc-4ce6-a276-0c57384aefd3
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides
• IUPAC Name: [(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-[2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxochromen-3-yl)phenoxy]-6-(hydroxymethyl)oxan-4-yl] (E)-3-phenylprop-2-enoate
• SMILES (Canonical): COC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC(=C(C=C3)O)OC4C(C(C(C(O4)CO)O)OC(=O)C=CC5=CC=CC=C5)O)O
• SMILES (Isomeric): COC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC(=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)/C=C/C5=CC=CC=C5)O)O
• InChI: InChI=1S/C31H28O12/c1-39-18-12-21(34)26-23(13-18)40-15-19(27(26)36)17-8-9-20(33)22(11-17)41-31-29(38)30(28(37)24(14-32)42-31)43-25(35)10-7-16-5-3-2-4-6-16/h2-13,15,24,28-34,37-38H,14H2,1H3/b10-7+/t24-,28-,29-,30+,31-/m1/s1
• InChI Key: NZDCPGVUPNQJKH-NASVKGIYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₂₈O₁₂
• Molecular Weight: 592.50 g/mol
• Exact Mass: 592.15807632 g/mol
• Topological Polar Surface Area (TPSA): 181.00 Ų
• XlogP: 3.50

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	99.58%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.73%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.26%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.21%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.34%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.85%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.95%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.82%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.98%	99.15%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.38%	85.14%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	89.46%	91.71%
CHEMBL3194	P02766	Transthyretin	87.20%	90.71%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.14%	86.92%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.12%	97.09%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	82.42%	80.78%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.93%	95.50%
CHEMBL4208	P20618	Proteasome component C5	81.82%	90.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.81%	99.23%
CHEMBL1907	P15144	Aminopeptidase N	80.91%	93.31%

Plants that contains it

• Pterocarpus santalinus

Cross-Links

• PubChem: 10698691
• LOTUS: LTS0084646
• wikiData: Q105187842