3-O-methylellagic acid 4'-O-alpha-L-rhamnopyranoside

Details

• Internal ID: 144e8961-3dcc-41e0-a13b-e32c8040a464
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: 6,14-dihydroxy-7-methoxy-13-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
• SMILES (Canonical): CC1C(C(C(C(O1)OC2=C(C3=C4C(=C2)C(=O)OC5=C4C(=CC(=C5OC)O)C(=O)O3)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C3=C4C(=C2)C(=O)OC5=C4C(=CC(=C5OC)O)C(=O)O3)O)O)O)O
• InChI: InChI=1S/C21H18O12/c1-5-12(23)14(25)15(26)21(30-5)31-9-4-7-10-11-6(19(27)32-17(10)13(9)24)3-8(22)16(29-2)18(11)33-20(7)28/h3-5,12,14-15,21-26H,1-2H3/t5-,12-,14+,15+,21-/m0/s1
• InChI Key: IAYGIELPGJHKME-UKZWKHHHSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₁₈O₁₂
• Molecular Weight: 462.40 g/mol
• Exact Mass: 462.07982601 g/mol
• Topological Polar Surface Area (TPSA): 181.00 Ų
• XlogP: 0.10

Synonyms

• 51768-39-9
• CHEMBL460463
• AKOS040763510
• FS-8326

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%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.84%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.28%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.53%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.35%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.31%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	88.84%	91.49%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.27%	92.94%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.62%	99.23%
CHEMBL3194	P02766	Transthyretin	82.38%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.12%	99.17%
CHEMBL2535	P11166	Glucose transporter	81.87%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	80.43%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.20%	95.89%

Plants that contains it

• Aphananthe aspera
• Caryocar villosum
• Eucalyptus cypellocarpa
• Phyllanthus acutissimus

Cross-Links

• PubChem: 44560360
• LOTUS: LTS0080191
• wikiData: Q105036352