3-[6-hydroxy-7-[4-methoxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2,4b-dimethyl-1-oxo-4,4a,5,6,7,8,10,10a-octahydro-3H-phenanthren-2-yl]-2-methyl-2H-furan-5-one

Details

• Internal ID: 973d3463-1af4-467f-8275-cd2e22e13732
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: 3-[6-hydroxy-7-[4-methoxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2,4b-dimethyl-1-oxo-4,4a,5,6,7,8,10,10a-octahydro-3H-phenanthren-2-yl]-2-methyl-2H-furan-5-one
• SMILES (Canonical): CC1C(C(CC(O1)OC2CC3=CCC4C(C3(CC2O)C)CCC(C4=O)(C)C5=CC(=O)OC5C)OC)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)OC8C(C(C(C(O8)CO)O)O)O)OC)OC
• SMILES (Isomeric): CC1C(C(CC(O1)OC2CC3=CCC4C(C3(CC2O)C)CCC(C4=O)(C)C5=CC(=O)OC5C)OC)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)OC8C(C(C(C(O8)CO)O)O)O)OC)OC
• InChI: InChI=1S/C48H74O19/c1-21-28(15-35(51)59-21)47(5)13-12-27-26(45(47)55)11-10-25-14-30(29(50)19-48(25,27)6)63-36-16-31(56-7)42(22(2)60-36)65-37-17-32(57-8)43(23(3)61-37)66-38-18-33(58-9)44(24(4)62-38)67-46-41(54)40(53)39(52)34(20-49)64-46/h10,15,21-24,26-27,29-34,36-44,46,49-50,52-54H,11-14,16-20H2,1-9H3
• InChI Key: UODGLRPIXDWIGM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₄O₁₉
• Molecular Weight: 955.10 g/mol
• Exact Mass: 954.48243013 g/mol
• Topological Polar Surface Area (TPSA): 246.00 Ų
• XlogP: 1.00

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	98.06%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.31%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	96.48%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.86%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.27%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.63%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.72%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.98%	95.89%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	89.21%	97.33%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.57%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.21%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.18%	95.56%
CHEMBL5255	O00206	Toll-like receptor 4	88.03%	92.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.82%	99.23%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.50%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.16%	96.77%
CHEMBL1871	P10275	Androgen Receptor	82.92%	96.43%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	82.51%	95.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.87%	89.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.62%	94.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.70%	96.95%

Plants that contains it

• Vincetoxicum atratum

Cross-Links

• PubChem: 74410209
• LOTUS: LTS0224387
• wikiData: Q105276271