methyl (1S,2S,4S,5R,6R,7S)-5-hydroxy-5-[(R)-hydroxy-[(Z)-[(1S,2S,4R,6S,7S)-10-methoxycarbonyl-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,8-dioxatricyclo[4.4.0.02,4]dec-9-en-5-ylidene]methoxy]methyl]-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-10-carboxylate

Details

• Internal ID: 30276ab9-e8c7-4bbc-b092-3729b75904af
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: methyl (1S,2S,4S,5R,6R,7S)-5-hydroxy-5-[(R)-hydroxy-[(Z)-[(1S,2S,4R,6S,7S)-10-methoxycarbonyl-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,8-dioxatricyclo[4.4.0.02,4]dec-9-en-5-ylidene]methoxy]methyl]-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-10-carboxylate
• SMILES (Canonical): COC(=O)C1=COC(C2C1C3C(C2=COC(C4(C5C(C6C4O6)C(=COC5OC7C(C(C(C(O7)CO)O)O)O)C(=O)OC)O)O)O3)OC8C(C(C(C(O8)CO)O)O)O
• SMILES (Isomeric): COC(=O)C1=CO[C@H]([C@H]\2[C@@H]1[C@H]3[C@@H](/C2=C\O[C@H]([C@]4([C@H]5[C@H]([C@H]6[C@@H]4O6)C(=CO[C@H]5O[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O7)CO)O)O)O)C(=O)OC)O)O)O3)O[C@@H]8[C@H]([C@@H]([C@H]([C@@H](O8)CO)O)O)O
• InChI: InChI=1S/C34H44O23/c1-47-27(43)9-6-49-29(56-31-21(41)19(39)17(37)11(3-35)52-31)14-8(23-24(54-23)13(9)14)5-51-33(45)34(46)16-15(25-26(34)55-25)10(28(44)48-2)7-50-30(16)57-32-22(42)20(40)18(38)12(4-36)53-32/h5-7,11-26,29-33,35-42,45-46H,3-4H2,1-2H3/b8-5-/t11-,12-,13+,14+,15+,16-,17-,18-,19+,20+,21-,22-,23+,24-,25-,26-,29-,30-,31+,32+,33+,34+/m0/s1
• InChI Key: JDAPNJUPAIXZIN-WQGORORWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₄₄O₂₃
• Molecular Weight: 820.70 g/mol
• Exact Mass: 820.22733765 g/mol
• Topological Polar Surface Area (TPSA): 345.00 Ų
• XlogP: -6.20

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	97.95%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.76%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.69%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	89.88%	94.73%
CHEMBL2581	P07339	Cathepsin D	88.51%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.13%	96.00%
CHEMBL4208	P20618	Proteasome component C5	83.95%	90.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.22%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.15%	96.61%
CHEMBL5028	O14672	ADAM10	82.96%	97.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.48%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.19%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.90%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.02%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.56%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.07%	97.09%

Plants that contains it

• Morinda citrifolia

Cross-Links

• PubChem: 163003928
• LOTUS: LTS0127231
• wikiData: Q105125303