Subavenoside E

Details

• Internal ID: edb7a906-081e-4011-a9a7-ed2f0f690eb9
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[[5,13-dimethoxy-8-(methoxymethyl)-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,8,12,14-heptaenyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): COCC1=CCC2=C(C=CC(=C2)OC)C3=CC(=C(C=C13)OC)OC4C(C(C(C(O4)CO)O)O)O
• SMILES (Isomeric): COCC1=CCC2=C(C=CC(=C2)OC)C3=CC(=C(C=C13)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
• InChI: InChI=1S/C25H30O9/c1-30-12-14-5-4-13-8-15(31-2)6-7-16(13)18-10-20(19(32-3)9-17(14)18)33-25-24(29)23(28)22(27)21(11-26)34-25/h5-10,21-29H,4,11-12H2,1-3H3/t21-,22-,23+,24-,25-/m1/s1
• InChI Key: OZQFFZHCPIKJER-NHTNDUFYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₀O₉
• Molecular Weight: 474.50 g/mol
• Exact Mass: 474.18898253 g/mol
• Topological Polar Surface Area (TPSA): 127.00 Ų
• XlogP: 1.30

Synonyms

• CHEMBL2152484
• 2-(beta-D-Glucopyranosyloxy)-3,9-dimethoxy-5-(methoxymethyl)-7H-dibenzo[a,c]cycloheptene

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	98.50%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.41%	91.11%
CHEMBL220	P22303	Acetylcholinesterase	96.21%	94.45%
CHEMBL2581	P07339	Cathepsin D	93.14%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.37%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.08%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.82%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.18%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.41%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.36%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.15%	92.94%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.95%	95.89%
CHEMBL4208	P20618	Proteasome component C5	88.12%	90.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	87.53%	89.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.49%	96.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.44%	97.14%
CHEMBL3401	O75469	Pregnane X receptor	83.44%	94.73%
CHEMBL5747	Q92793	CREB-binding protein	82.77%	95.12%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.04%	97.36%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.96%	96.21%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.33%	89.00%

Plants that contains it

• Alstonia rostrata
• Asteriscus aquaticus
• Betula pendula subsp. mandshurica
• Capparis spinosa var. ovata
• Charpentiera obovata
• Cinnamomum subavenium
• Croton montevidensis
• Datisca glomerata
• Dioscorea olfersiana
• Ecballium elaterium
• Elaeodendron papillosum
• Helichrysum auriceps
• Hubertia tomentosa
• Leionema dentatum
• Ligustrum obtusifolium
• Lotus ucrainicus
• Myristica cagayanensis
• Nothofagus fusca
• Phyllanthus oligospermus
• Polygonum pubescens
• Pseudowintera colorata
• Quercus imbricaria
• Scrophularia koelzii
• Spiracantha cornifolia
• Vincetoxicum tanakae

Cross-Links

• PubChem: 71451248
• NPASS: NPC76871
• ChEMBL: CHEMBL2152484
• LOTUS: LTS0176079
• wikiData: Q105204030