Marmesin galactoside

Details

• Internal ID: e92778d6-6111-47d2-81ea-91fe135370de
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Psoralens
• IUPAC Name: 2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-7-one
• SMILES (Canonical): CC(C)(C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)OC4C(C(C(C(O4)CO)O)O)O
• SMILES (Isomeric): CC(C)(C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)OC4C(C(C(C(O4)CO)O)O)O
• InChI: InChI=1S/C20H24O9/c1-20(2,29-19-18(25)17(24)16(23)13(8-21)28-19)14-6-10-5-9-3-4-15(22)27-11(9)7-12(10)26-14/h3-5,7,13-14,16-19,21,23-25H,6,8H2,1-2H3
• InChI Key: HXCGUCZXPFBNRD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₉
• Molecular Weight: 408.40 g/mol
• Exact Mass: 408.14203234 g/mol
• Topological Polar Surface Area (TPSA): 135.00 Ų
• XlogP: 0.30

Synonyms

• CHEBI:167958
• HMS3333I22
• BCP30864
• LS-14793
• FT-0688359
• FT-0775993
• 2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrouro[3,2-g]chromen-7-one

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	97.80%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.53%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.17%	97.25%
CHEMBL220	P22303	Acetylcholinesterase	94.98%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	94.67%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.32%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.42%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.60%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.01%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.48%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.75%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.42%	99.17%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.90%	95.83%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.76%	97.36%

Plants that contains it

• Ammi majus
• Angelica archangelica
• Angelica capitellata
• Angelica gigas
• Cicuta virosa
• Cyclospermum leptophyllum
• Glehnia littoralis
• Hansenia forbesii
• Rhodiola rosea

Cross-Links

• PubChem: 611513
• LOTUS: LTS0239274
• wikiData: Q105034917