Procumbide

Details

• Internal ID: 5abc2eb1-138c-4261-8170-013b252fdaa3
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[[(1S,2R,4S,5S,6S,10S)-5,6-dihydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC12C3C(OC=CC3(C(C1O2)O)O)OC4C(C(C(C(O4)CO)O)O)O
• SMILES (Isomeric): C[C@@]12[C@H]3[C@@H](OC=C[C@]3([C@H]([C@@H]1O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
• InChI: InChI=1S/C15H22O10/c1-14-9-13(22-3-2-15(9,21)10(20)11(14)25-14)24-12-8(19)7(18)6(17)5(4-16)23-12/h2-3,5-13,16-21H,4H2,1H3/t5-,6-,7+,8-,9-,10+,11+,12+,13+,14-,15+/m1/s1
• InChI Key: UBAIOTDKPLIEDD-NTRJNKTHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₁₀
• Molecular Weight: 362.33 g/mol
• Exact Mass: 362.12129689 g/mol
• Topological Polar Surface Area (TPSA): 162.00 Ų
• XlogP: -3.20

Synonyms

• 20486-27-5
• UNII-5F233693T3
• 5F233693T3
• beta-D-Glucopyranoside, (1aR,1bS,2S,5aS,6S,6aS)-1a,1b,2,5a,6,6a-hexahydro-5a,6-dihydroxy-1a-methyloxireno(4,5)cyclopenta(1,2-C)pyran-2-yl
• (2S,3R,4S,5S,6R)-2-[[(1S,2R,4S,5S,6S,10S)-5,6-dihydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SCHEMBL1424987
• HY-N1543
• AKOS032948944
• FS-8614
• CS-0017092
• Q27261947
• .BETA.-D-GLUCOPYRANOSIDE, (1AR,1BS,2S,5AS,6S,6AS)-1A,1B,2,5A,6,6A-HEXAHYDRO-5A,6-DIHYDROXY-1A-METHYLOXIRENO(4,5)CYCLOPENTA(1,2-C)PYRAN-2-YL

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	96.59%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.67%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.30%	96.61%
CHEMBL226	P30542	Adenosine A1 receptor	89.54%	95.93%
CHEMBL3401	O75469	Pregnane X receptor	86.62%	94.73%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.19%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.77%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	81.78%	90.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.48%	86.92%
CHEMBL1977	P11473	Vitamin D receptor	80.47%	99.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.16%	95.89%

Plants that contains it

• Andrographis paniculata
• Harpagophytum procumbens
• Linaria vulgaris
• Rogeria adenophylla

Cross-Links

• PubChem: 21604824
• LOTUS: LTS0273080
• wikiData: Q27261947