[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[2-(5-hydroxy-7,8-dimethoxy-4-oxochromen-2-yl)phenoxy]-2-(hydroxymethyl)oxan-3-yl] (E)-3-phenylprop-2-enoate

Details

• Internal ID: 5024e0bf-b1aa-4b27-ac0b-951c4f0f07b8
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 8-O-methylated flavonoids
• IUPAC Name: [(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[2-(5-hydroxy-7,8-dimethoxy-4-oxochromen-2-yl)phenoxy]-2-(hydroxymethyl)oxan-3-yl] (E)-3-phenylprop-2-enoate
• SMILES (Canonical): COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC=CC=C3OC4C(C(C(C(O4)CO)OC(=O)C=CC5=CC=CC=C5)O)O)OC
• SMILES (Isomeric): COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC=CC=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CO)OC(=O)/C=C/C5=CC=CC=C5)O)O)OC
• InChI: InChI=1S/C32H30O12/c1-39-23-15-20(35)26-19(34)14-22(41-31(26)30(23)40-2)18-10-6-7-11-21(18)42-32-28(38)27(37)29(24(16-33)43-32)44-25(36)13-12-17-8-4-3-5-9-17/h3-15,24,27-29,32-33,35,37-38H,16H2,1-2H3/b13-12+/t24-,27+,28+,29+,32+/m0/s1
• InChI Key: CJSBAQYZHSTGQK-DMICRVJYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₃₀O₁₂
• Molecular Weight: 606.60 g/mol
• Exact Mass: 606.17372639 g/mol
• Topological Polar Surface Area (TPSA): 170.00 Ų
• XlogP: 3.30

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	99.42%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.64%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.20%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.85%	89.00%
CHEMBL2581	P07339	Cathepsin D	95.06%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.97%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.05%	96.00%
CHEMBL3194	P02766	Transthyretin	92.50%	90.71%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	91.24%	95.50%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.70%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.98%	85.14%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	85.17%	80.78%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.45%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	82.94%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.19%	99.23%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	81.84%	83.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.74%	95.83%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.05%	92.62%

Plants that contains it

• Andrographis elongata

Cross-Links

• PubChem: 163035973
• LOTUS: LTS0172836
• wikiData: Q104961632