2-[6-[[4a,6a,7-trimethyl-8-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-2,3,4,4b,5,6,11,11a,11b,12-decahydro-1H-indeno[2,1-a]phenanthren-2-yl]oxy]-4-hydroxy-2-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: 8733f55f-58ce-413e-b255-7e13c7a8e68a
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: 2-[6-[[4a,6a,7-trimethyl-8-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-2,3,4,4b,5,6,11,11a,11b,12-decahydro-1H-indeno[2,1-a]phenanthren-2-yl]oxy]-4-hydroxy-2-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(OC(C(C2O)OC3C(C(C(C(O3)C)O)O)O)OC4CCC5(C6CCC7(C(C6CC=C5C4)CC8=C7C(=C(C=C8)CCC(C)COC9C(C(C(C(O9)CO)O)O)O)C)C)C)CO)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(OC(C(C2O)OC3C(C(C(C(O3)C)O)O)O)OC4CCC5(C6CCC7(C(C6CC=C5C4)CC8=C7C(=C(C=C8)CCC(C)COC9C(C(C(C(O9)CO)O)O)O)C)C)C)CO)O)O)O
• InChI: InChI=1S/C53H82O20/c1-22(21-66-48-42(62)41(61)38(58)33(19-54)70-48)7-8-26-9-10-27-17-32-30-12-11-28-18-29(13-15-52(28,5)31(30)14-16-53(32,6)35(27)23(26)2)69-51-47(73-50-44(64)40(60)37(57)25(4)68-50)45(65)46(34(20-55)71-51)72-49-43(63)39(59)36(56)24(3)67-49/h9-11,22,24-25,29-34,36-51,54-65H,7-8,12-21H2,1-6H3
• InChI Key: NOPZMMFKMZPJSR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₃H₈₂O₂₀
• Molecular Weight: 1039.20 g/mol
• Exact Mass: 1038.53994500 g/mol
• Topological Polar Surface Area (TPSA): 317.00 Ų
• XlogP: 0.50

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	98.58%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.47%	91.11%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	98.05%	89.05%
CHEMBL3714130	P46095	G-protein coupled receptor 6	95.36%	97.36%
CHEMBL2581	P07339	Cathepsin D	95.01%	98.95%
CHEMBL233	P35372	Mu opioid receptor	93.84%	97.93%
CHEMBL226	P30542	Adenosine A1 receptor	93.53%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.95%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.83%	97.25%
CHEMBL1937	Q92769	Histone deacetylase 2	92.39%	94.75%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.18%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.90%	93.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.77%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.40%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.16%	86.33%
CHEMBL1907	P15144	Aminopeptidase N	89.20%	93.31%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	89.15%	91.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.70%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.03%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	85.47%	94.73%
CHEMBL4581	P52732	Kinesin-like protein 1	84.68%	93.18%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.69%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.76%	95.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.69%	96.47%
CHEMBL220	P22303	Acetylcholinesterase	82.60%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.12%	96.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.97%	97.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.48%	92.62%
CHEMBL5805	Q9NR97	Toll-like receptor 8	80.60%	96.25%

Plants that contains it

• Solanum aethiopicum

Cross-Links

• PubChem: 73821786
• LOTUS: LTS0070133
• wikiData: Q105182703