Yunbnnzsauthaw-qlsgohfrsa-

Details

• Internal ID: f6295e2a-bc74-4662-9632-a9a633769098
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-5-[(E)-3-[3-methoxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]prop-2-enoyl]oxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate
• InChI: InChI=1S/C68H80O35/c1-31-49(77)53(81)56(84)64(93-31)94-39-20-13-35(25-41(39)89-4)16-23-48(76)98-59-45(29-90-32(2)71)97-67(103-68(30-92-47(75)21-14-33-10-17-37(72)18-11-33)62(52(80)43(27-70)102-68)101-63(87)36-8-6-5-7-9-36)61(100-65-57(85)54(82)50(78)42(26-69)95-65)60(59)99-66-58(86)55(83)51(79)44(96-66)28-91-46(74)22-15-34-12-19-38(73)40(24-34)88-3/h5-25,31,42-45,49-62,64-67,69-70,72-73,77-86H,26-30H2,1-4H3/b21-14+,22-15+,23-16+/t31-,42+,43+,44+,45+,49-,50+,51+,52+,53+,54-,55-,56+,57+,58+,59+,60-,61+,62-,64-,65-,66-,67+,68-/m0/s1
• InChI Key: YUNBNNZSAUTHAW-QLSGOHFRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₈H₈₀O₃₅
• Molecular Weight: 1457.30 g/mol
• Exact Mass: 1456.4480142 g/mol
• Topological Polar Surface Area (TPSA): 516.00 Ų
• XlogP: -0.40

Synonyms

• InChI=1/C68H80O35/c1-31-49(77)53(81)56(84)64(93-31)94-39-20-13-35(25-41(39)89-4)16-23-48(76)98-59-45(29-90-32(2)71)97-67(103-68(30-92-47(75)21-14-33-10-17-37(72)18-11-33)62(52(80)43(27-70)102-68)101-63(87)36-8-6-5-7-9-36)61(100-65-57(85)54(82)50(78)42(26-

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
CHEMBL1951	P21397	Monoamine oxidase A	99.79%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	99.58%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.03%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	97.78%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.31%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.83%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.09%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.41%	99.17%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	93.02%	89.44%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	91.77%	83.00%
CHEMBL3194	P02766	Transthyretin	91.74%	90.71%
CHEMBL2581	P07339	Cathepsin D	91.17%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.16%	95.56%
CHEMBL4208	P20618	Proteasome component C5	89.19%	90.00%
CHEMBL340	P08684	Cytochrome P450 3A4	88.35%	91.19%
CHEMBL3401	O75469	Pregnane X receptor	86.88%	94.73%
CHEMBL3714130	P46095	G-protein coupled receptor 6	86.46%	97.36%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	86.46%	89.67%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	85.85%	97.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.53%	95.50%
CHEMBL2535	P11166	Glucose transporter	84.43%	98.75%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	83.92%	97.31%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.27%	97.14%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.26%	91.07%
CHEMBL5028	O14672	ADAM10	82.89%	97.50%
CHEMBL5255	O00206	Toll-like receptor 4	81.88%	92.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.98%	95.89%

Plants that contains it

• Polygala myrtifolia

Cross-Links

• PubChem: 10855318
• LOTUS: LTS0118139
• wikiData: Q105363940