(2R,4aS,4bR,6R,7R,10aR)-6-hydroxy-7-[(2S,4S,5R,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4b-methyl-2-(2-methylfuran-3-yl)-2,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-1-one

Details

• Internal ID: 91edca0e-56e3-454b-89a7-1ef4a2d3a772
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: (2R,4aS,4bR,6R,7R,10aR)-6-hydroxy-7-[(2S,4S,5R,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4b-methyl-2-(2-methylfuran-3-yl)-2,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-1-one
• SMILES (Canonical): CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3OC)OC4CC5=CCC6C(C5(CC4O)C)CCC(C6=O)C7=C(OC=C7)C)C)C)OC)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@@H]4CC5=CC[C@@H]6[C@@H]([C@]5(C[C@H]4O)C)CC[C@@H](C6=O)C7=C(OC=C7)C)C)C)OC)O
• InChI: InChI=1S/C40H60O13/c1-19-24(12-13-47-19)25-10-11-27-26(37(25)44)9-8-23-14-30(29(42)18-40(23,27)5)51-34-17-32(46-7)39(22(4)50-34)53-33-15-28(41)38(21(3)49-33)52-35-16-31(45-6)36(43)20(2)48-35/h8,12-13,20-22,25-36,38-39,41-43H,9-11,14-18H2,1-7H3/t20-,21+,22+,25+,26+,27-,28-,29+,30+,31+,32-,33-,34-,35-,36-,38+,39+,40-/m0/s1
• InChI Key: MUUBBCBSCRKBGH-RKIOQHGWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₆₀O₁₃
• Molecular Weight: 748.90 g/mol
• Exact Mass: 748.40339196 g/mol
• Topological Polar Surface Area (TPSA): 165.00 Ų
• XlogP: 2.90

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.60%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.02%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.69%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.10%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.70%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.02%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.04%	95.56%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	89.50%	97.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.32%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.50%	99.23%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.21%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.05%	94.00%
CHEMBL226	P30542	Adenosine A1 receptor	86.36%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.83%	86.33%
CHEMBL4208	P20618	Proteasome component C5	83.20%	90.00%
CHEMBL5255	O00206	Toll-like receptor 4	83.02%	92.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.75%	97.14%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.13%	96.77%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.02%	100.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	81.01%	83.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.00%	92.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.48%	94.45%

Plants that contains it

• Vincetoxicum sublanceolatum

Cross-Links

• PubChem: 16093704
• LOTUS: LTS0214177
• wikiData: Q105172731