Columbianetin glucopyranoside

Details

• Internal ID: eec12d21-1bee-4ea6-aeb8-6389cae0c218
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Angular furanocoumarins
• IUPAC Name: (8S)-8-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-8,9-dihydrofuro[2,3-h]chromen-2-one
• SMILES (Canonical): CC(C)(C1CC2=C(O1)C=CC3=C2OC(=O)C=C3)OC4C(C(C(C(O4)CO)O)O)O
• SMILES (Isomeric): CC(C)([C@@H]1CC2=C(O1)C=CC3=C2OC(=O)C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
• InChI: InChI=1S/C20H24O9/c1-20(2,29-19-17(25)16(24)15(23)12(8-21)27-19)13-7-10-11(26-13)5-3-9-4-6-14(22)28-18(9)10/h3-6,12-13,15-17,19,21,23-25H,7-8H2,1-2H3/t12-,13+,15-,16+,17-,19+/m1/s1
• InChI Key: UCJHITBUIWHISE-GGECFJTPSA-N
• Popularity: 3 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

• 55836-35-6
• Columbianetin beta-D-glucopyranoside
• Columbianetin-beta-D-glucopyranoside
• (8S)-8-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-8,9-dihydrofuro[2,3-h]chromen-2-one
• 2H-Furo(2,3-h)-1-benzopyran-2-one, 8-(1-(beta-D-glucopyranosyloxy)-1-methylethyl)-8,9-dihydro-, (S)-
• DTXSID40204429
• AKOS040763492
• FS-8170

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
CHEMBL2581	P07339	Cathepsin D	95.54%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.07%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.51%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	91.02%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.62%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.77%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.02%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.34%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.48%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.17%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.09%	95.89%

Plants that contains it

• Cicuta virosa
• Cnidium silaifolium

Cross-Links

• PubChem: 6453269
• LOTUS: LTS0059651
• wikiData: Q83077868