Shashenoside I

Details

• Internal ID: 551d7ee2-b51c-4457-9605-89be7334f899
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-methoxy-5-prop-2-enyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
• SMILES (Canonical): COC1=C(C(=CC(=C1)CC=C)OC2C(C(C(C(O2)CO)O)O)O)OC3C(C(C(C(O3)CO)O)O)O
• SMILES (Isomeric): COC1=C(C(=CC(=C1)CC=C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
• InChI: InChI=1S/C22H32O13/c1-3-4-9-5-10(31-2)20(35-22-19(30)17(28)15(26)13(8-24)34-22)11(6-9)32-21-18(29)16(27)14(25)12(7-23)33-21/h3,5-6,12-19,21-30H,1,4,7-8H2,2H3/t12-,13-,14-,15-,16+,17+,18-,19-,21-,22+/m1/s1
• InChI Key: NUPDNAYTDRTFOD-WFRIJLMHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₂O₁₃
• Molecular Weight: 504.50 g/mol
• Exact Mass: 504.18429107 g/mol
• Topological Polar Surface Area (TPSA): 208.00 Ų
• XlogP: -1.40

Synonyms

There are no found synonyms.

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.49%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.58%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.51%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.65%	86.33%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	88.29%	97.88%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.72%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.29%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	84.18%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.87%	94.45%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.87%	86.92%
CHEMBL2581	P07339	Cathepsin D	82.51%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.52%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.80%	92.62%

Plants that contains it

• Adenophora triphylla
• Anethum graveolens
• Artemisia dracunculus
• Astilbe rubra
• Blechnum vulcanicum
• Boronia muelleri
• Colchicum macedonicum
• Coprosma acerosa
• Coptis deltoidea
• Dalbergia frutescens
• Dicliptera riparia
• Dillenia papuana
• Euphorbia caducifolia
• Ficus elastica
• Hypericum papuanum
• Ilex kaushue
• Inula thapsoides
• Kaunia arbuscularis
• Limeum pterocarpum
• Lupinus formosus
• Oxandra xylopioides
• Palicourea alpina
• Polygonum thunbergii
• Posoqueria latifolia
• Rhodomyrtus tomentosa
• Salix sieboldiana
• Salvia xalapensis
• Sambucus ebulus
• Scrophularia smithii
• Senna spectabilis var. spectabilis
• Solanum torvum
• Tanacetum sinaicum
• Trifolium alexandrinum
• Trifolium pratense
• Vincetoxicum indicum var. glabrum
• Wunderlichia mirabilis
• Zilla spinosa

Cross-Links

• PubChem: 15714546
• NPASS: NPC117299
• LOTUS: LTS0127666
• wikiData: Q105185975