CID 139584589

Details

• Internal ID: 23983c19-22f8-42d2-849c-e5ab6880d778
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [1-[4-[(2R,5R)-4-[(2R,5R)-5-hydroxy-4-[(2R,5S)-5-hydroxy-4-[(2S,5S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-3-methoxy-6-methyloxan-2-yl]oxy-3-methoxy-6-methyloxan-2-yl]oxy-3,5-dimethoxy-6-methyloxan-2-yl]oxyphenyl]-10-methoxy-9-methyl-2-(2-methylpentanoyloxy)dodecan-4-yl] 2-methylpentanoate
• InChI: InChI=1S/C61H104O21/c1-17-22-34(5)57(65)77-42(25-21-20-24-33(4)45(19-3)67-11)31-43(78-58(66)35(6)23-18-2)30-40-26-28-41(29-27-40)79-59-56(72-16)53(50(69-13)39(10)76-59)82-61-55(71-15)52(48(64)37(8)75-61)81-60-54(70-14)51(47(63)36(7)74-60)80-46-32-44(62)49(68-12)38(9)73-46/h26-29,33-39,42-56,59-64H,17-25,30-32H2,1-16H3/t33?,34?,35?,36?,37?,38?,39?,42?,43?,44?,45?,46-,47-,48+,49+,50+,51?,52?,53?,54?,55?,56?,59+,60+,61+/m0/s1
• InChI Key: BAURFOKBHKXORK-NWZWPWFOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₁H₁₀₄O₂₁
• Molecular Weight: 1173.50 g/mol
• Exact Mass: 1172.70701032 g/mol
• Topological Polar Surface Area (TPSA): 243.00 Ų
• XlogP: 8.30

Synonyms

• CHEBI:202542
• [1-[4-[(2R,5R)-4-[(2R,5R)-5-hydroxy-4-[(2R,5S)-5-hydroxy-4-[(2S,5S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-3-methoxy-6-methyloxan-2-yl]oxy-3-methoxy-6-methyloxan-2-yl]oxy-3,5-dimethoxy-6-methyloxan-2-yl]oxyphenyl]-10-methoxy-9-methyl-2-(2-methylpentanoyloxy)dodecan-4-yl] 2-methylpentanoate

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	99.24%	96.09%
CHEMBL2581	P07339	Cathepsin D	98.94%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	95.45%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.38%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.49%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.17%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.90%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.53%	94.45%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	90.33%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.02%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.94%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.89%	90.71%
CHEMBL3837	P07711	Cathepsin L	88.19%	96.61%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.92%	97.25%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.55%	93.56%
CHEMBL226	P30542	Adenosine A1 receptor	87.33%	95.93%
CHEMBL3714130	P46095	G-protein coupled receptor 6	86.21%	97.36%
CHEMBL3437	Q16853	Amine oxidase, copper containing	86.04%	94.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.73%	94.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.43%	96.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.86%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.69%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	82.57%	90.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.08%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	81.43%	94.73%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.32%	94.33%
CHEMBL340	P08684	Cytochrome P450 3A4	80.69%	91.19%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.58%	97.21%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584589
• LOTUS: LTS0103597
• wikiData: Q77371983