(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[7-[8-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxy-6-methylnaphthalen-2-yl]-8-hydroxy-3-methylnaphthalen-1-yl]oxyoxane-3,4,5-triol

Details

• Internal ID: b93e9d14-992b-4b2c-ac89-9bc0033893d0
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[7-[8-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxy-6-methylnaphthalen-2-yl]-8-hydroxy-3-methylnaphthalen-1-yl]oxyoxane-3,4,5-triol
• SMILES (Canonical): CC1=CC2=C(C(=C1)OC3C(C(C(C(O3)COC4C(C(CO4)(CO)O)O)O)O)O)C(=C(C=C2)C5=C(C6=C(C=C5)C=C(C=C6OC7C(C(C(C(O7)COC8C(C(CO8)(CO)O)O)O)O)O)C)O)O
• SMILES (Isomeric): CC1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@](CO4)(CO)O)O)O)O)O)C(=C(C=C2)C5=C(C6=C(C=C5)C=C(C=C6O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@](CO8)(CO)O)O)O)O)O)C)O)O
• InChI: InChI=1S/C44H54O22/c1-17-7-19-3-5-21(29(47)27(19)23(9-17)63-39-35(53)33(51)31(49)25(65-39)11-59-41-37(55)43(57,13-45)15-61-41)22-6-4-20-8-18(2)10-24(28(20)30(22)48)64-40-36(54)34(52)32(50)26(66-40)12-60-42-38(56)44(58,14-46)16-62-42/h3-10,25-26,31-42,45-58H,11-16H2,1-2H3/t25-,26-,31-,32-,33+,34+,35-,36-,37+,38+,39-,40-,41-,42-,43-,44-/m1/s1
• InChI Key: XFNGUYZDIYVZTF-UCPMRTMYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₅₄O₂₂
• Molecular Weight: 934.90 g/mol
• Exact Mass: 934.31067335 g/mol
• Topological Polar Surface Area (TPSA): 357.00 Ų
• XlogP: -1.80

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.24%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.06%	91.49%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.62%	94.00%
CHEMBL2581	P07339	Cathepsin D	94.02%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	92.33%	96.95%
CHEMBL220	P22303	Acetylcholinesterase	92.06%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.84%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.54%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.84%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.43%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.04%	92.94%
CHEMBL4581	P52732	Kinesin-like protein 1	88.91%	93.18%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.80%	97.21%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.57%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.08%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	86.06%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.30%	96.00%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	85.23%	96.67%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.64%	89.62%
CHEMBL4208	P20618	Proteasome component C5	83.53%	90.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.56%	96.90%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.13%	95.83%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.24%	99.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.23%	100.00%
CHEMBL1873	P00750	Tissue-type plasminogen activator	80.66%	93.33%

Plants that contains it

• Diospyros mollis

Cross-Links

• PubChem: 21673194
• LOTUS: LTS0196189
• wikiData: Q105327122