2-(Hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol

Details

• Internal ID: ab195298-1c9b-4283-b3a6-72f4227c1cec
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: 2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol
• SMILES (Canonical): COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C=CCO
• SMILES (Isomeric): COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C=CCO
• InChI: InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3
• InChI Key: QJVXKWHHAMZTBY-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₉
• Molecular Weight: 372.40 g/mol
• Exact Mass: 372.14203234 g/mol
• Topological Polar Surface Area (TPSA): 138.00 Ų
• XlogP: -1.30

Synonyms

• ChemDiv1_018737
• Oprea1_201128
• DivK1c_003521
• DTXSID60859218
• CHEBI:182936
• HMS3352C19
• BCP16489
• 2-(hydroxymethyl)-6-[4-(3-hydroxyprop-1-enyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol
• CDS1_002481
• 4-(3-Hydroxyprop-1-en-1-yl)-2,6-dimethoxyphenyl hexopyranoside

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	97.07%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.42%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.99%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.89%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.32%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	88.43%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.57%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.15%	89.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.32%	86.92%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.20%	95.89%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.08%	89.62%

Plants that contains it

• Acanthus ebracteatus
• Anagyris foetida
• Arabidopsis thaliana
• Atractylodes lancea
• Broussonetia papyrifera
• Carallia brachiata
• Carex distachya
• Centaurea deflexa
• Chrozophora plicata
• Cirsium arvense var. integrifolium
• Clematis hexapetala
• Codonopsis lanceolata
• Daphne acutiloba
• Daphne arisanensis
• Daphne feddei
• Daphne oleoides
• Dracaena cambodiana
• Eleutherococcus senticosus
• Fagus grandifolia
• Fagus sylvatica
• Foeniculum vulgare
• Globularia alypum
• Helichrysum arenarium
• Ilex rotunda
• Jasminum nudiflorum
• Kalopanax septemlobus
• Lawsonia inermis
• Linaria japonica
• Linaria vulgaris
• Magnolia biondii
• Magnolia grandiflora
• Magnolia obovata
• Osmanthus armatus
• Phellodendron amurense
• Phellodendron chinense
• Phillyrea latifolia
• Phlomis aurea
• Prunus ssiori
• Ruellia patula
• Salacia chinensis
• Salvadora persica
• Saussurea controversa
• Saussurea cordifolia
• Saussurea laniceps
• Saussurea medusa
• Saussurea triangulata
• Stachys byzantina
• Stellera chamaejasme
• Syringa reticulata
• Syringa reticulata subsp. amurensis
• Syringa vulgaris
• Taraxacum platycarpum subsp. hondoense
• Taraxacum udum
• Tetracentron sinense
• Tinospora cordifolia
• Tinospora crispa
• Tinospora hainanensis
• Tinospora sinensis
• Viscum album
• Wikstroemia sikokiana
• Zantedeschia aethiopica
• Zanthoxylum schinifolium

Cross-Links

• PubChem: 323959
• LOTUS: LTS0188912
• wikiData: Q104195901