(2S,3S,4S,5S,6R)-2-[[(2R,4R,8S,13R,15R,19S)-8,19-dibutyl-4,15-dichloro-21,24,26-trihydroxy-2,13-dimethoxy-10-tricyclo[18.2.2.29,12]hexacosa-1(22),9(26),10,12(25),20,23-hexaenyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 912b7ffe-a128-459d-8def-8980e5e25799
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: (2S,3S,4S,5S,6R)-2-[[(2R,4R,8S,13R,15R,19S)-8,19-dibutyl-4,15-dichloro-21,24,26-trihydroxy-2,13-dimethoxy-10-tricyclo[18.2.2.29,12]hexacosa-1(22),9(26),10,12(25),20,23-hexaenyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CCCCC1CCCC(CC(C2=CC(=C(C(CCCC(CC(C3=CC(=C1C(=C3)O)O)OC)Cl)CCCC)C(=C2)OC4C(C(C(C(O4)CO)O)O)O)O)OC)Cl
• SMILES (Isomeric): CCCC[C@H]1CCC[C@H](C[C@H](C2=CC(=C([C@H](CCC[C@H](C[C@H](C3=CC(=C1C(=C3)O)O)OC)Cl)CCCC)C(=C2)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)OC)Cl
• InChI: InChI=1S/C42H64Cl2O11/c1-5-7-11-24-13-9-15-29(44)22-34(53-4)27-19-32(48)38(35(20-27)54-42-41(51)40(50)39(49)36(23-45)55-42)25(12-8-6-2)14-10-16-28(43)21-33(52-3)26-17-30(46)37(24)31(47)18-26/h17-20,24-25,28-29,33-34,36,39-42,45-51H,5-16,21-23H2,1-4H3/t24-,25-,28+,29+,33+,34+,36+,39+,40-,41-,42+/m0/s1
• InChI Key: QSSPVYZUPDQNSI-LKIRGRMNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₆₄Cl₂O₁₁
• Molecular Weight: 815.90 g/mol
• Exact Mass: 814.3825682 g/mol
• Topological Polar Surface Area (TPSA): 179.00 Ų
• XlogP: 8.50

Synonyms

• SMR003965425

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	99.31%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.23%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.86%	98.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	95.46%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.34%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.95%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.06%	99.17%
CHEMBL4040	P28482	MAP kinase ERK2	91.67%	83.82%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.72%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.32%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	89.99%	95.50%
CHEMBL220	P22303	Acetylcholinesterase	89.21%	94.45%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	88.58%	96.21%
CHEMBL1951	P21397	Monoamine oxidase A	88.03%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.65%	86.33%
CHEMBL5255	O00206	Toll-like receptor 4	86.57%	92.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.56%	92.62%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.86%	96.61%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.84%	96.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.55%	89.62%
CHEMBL1907589	P17787	Neuronal acetylcholine receptor; alpha4/beta2	83.05%	94.55%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.34%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.31%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.30%	89.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.66%	93.56%
CHEMBL2996	Q05655	Protein kinase C delta	80.46%	97.79%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71768287
• LOTUS: LTS0115108
• wikiData: Q105227322