3-O-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-2-[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-methoxycarbonyloxan-3-yl] 1-O-methyl propanedioate

Details

• Internal ID: 62c96dfb-1e03-4b75-b37c-b48af62c441d
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glucuronides > Flavonoid-7-O-glucuronides
• IUPAC Name: 3-O-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-2-[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-methoxycarbonyloxan-3-yl] 1-O-methyl propanedioate
• SMILES (Canonical): COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)OC)O)O)OC(=O)CC(=O)OC)O)O
• SMILES (Isomeric): COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)OC)O)O)OC(=O)CC(=O)OC)O)O
• InChI: InChI=1S/C27H26O15/c1-36-16-5-4-11(6-13(16)28)17-9-15(30)21-14(29)7-12(8-18(21)40-17)39-27-25(41-20(32)10-19(31)37-2)23(34)22(33)24(42-27)26(35)38-3/h4-9,22-25,27-29,33-34H,10H2,1-3H3/t22-,23-,24-,25+,27+/m0/s1
• InChI Key: SMQZJGPKINBXGZ-HDHXAKMKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₂₆O₁₅
• Molecular Weight: 590.50 g/mol
• Exact Mass: 590.12717012 g/mol
• Topological Polar Surface Area (TPSA): 214.00 Ų
• XlogP: 2.00

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	98.60%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.04%	91.49%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.62%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.61%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.66%	89.00%
CHEMBL2581	P07339	Cathepsin D	94.48%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.59%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.88%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.33%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.29%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.86%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.41%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	87.27%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.22%	95.56%
CHEMBL3194	P02766	Transthyretin	86.08%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.67%	95.89%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	83.91%	95.78%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.85%	86.92%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	82.30%	81.11%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.13%	97.28%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.94%	96.21%
CHEMBL4208	P20618	Proteasome component C5	81.81%	90.00%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	81.59%	83.10%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.47%	94.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.99%	95.89%

Plants that contains it

• Meehania fargesii

Cross-Links

• PubChem: 46211759
• LOTUS: LTS0078901
• wikiData: Q105256112