Kodemariosides E

Details

• Internal ID: 8365c925-213a-4ca7-a62d-de1333f27d71
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives
• IUPAC Name: [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2Z)-2-[(4S,5R)-4-hydroxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]ethoxy]oxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES (Canonical): CC(=CC1C(C(=CCOC2C(C(C(C(O2)COC(=O)C=CC3=CC(=C(C=C3)O)O)O)O)O)C(=O)O1)O)C
• SMILES (Isomeric): CC(=C[C@@H]1[C@H](/C(=C/CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)O)/C(=O)O1)O)C
• InChI: InChI=1S/C25H30O12/c1-12(2)9-17-20(29)14(24(33)36-17)7-8-34-25-23(32)22(31)21(30)18(37-25)11-35-19(28)6-4-13-3-5-15(26)16(27)10-13/h3-7,9-10,17-18,20-23,25-27,29-32H,8,11H2,1-2H3/b6-4+,14-7-/t17-,18-,20+,21-,22+,23-,25-/m1/s1
• InChI Key: WKNWEGPLQYMFIH-WXFDPKOQSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₀O₁₂
• Molecular Weight: 522.50 g/mol
• Exact Mass: 522.17372639 g/mol
• Topological Polar Surface Area (TPSA): 192.00 Ų
• XlogP: 0.00

Synonyms

• CHEMBL1088522

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
CHEMBL1951	P21397	Monoamine oxidase A	99.60%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.49%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.49%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.06%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	93.36%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.32%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.03%	96.00%
CHEMBL2581	P07339	Cathepsin D	91.58%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.38%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.34%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.58%	85.14%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.02%	99.15%

Plants that contains it

• Spiraea cantoniensis

Cross-Links

• PubChem: 46833999
• LOTUS: LTS0100599
• wikiData: Q105307508