(2S,4aS,4bR,6R,7R,10aR)-2,6-dihydroxy-7-[(2R,4R,5S,6S)-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)-4,4a,5,6,7,8,10,10a-octahydro-3H-phenanthren-1-one

Details

• Internal ID: 19e35e58-19c9-4712-8772-56a1bd81738e
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: (2S,4aS,4bR,6R,7R,10aR)-2,6-dihydroxy-7-[(2R,4R,5S,6S)-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)-4,4a,5,6,7,8,10,10a-octahydro-3H-phenanthren-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)O)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@@](C6=O)(C7=C(OC=C7)C)O)C)C)OC)O
• InChI: InChI=1S/C40H60O14/c1-19-25(11-13-48-19)40(45)12-10-26-24(38(40)44)9-8-23-14-29(28(42)18-39(23,26)5)52-33-17-31(47-7)37(22(4)51-33)54-32-15-27(41)36(21(3)50-32)53-34-16-30(46-6)35(43)20(2)49-34/h8,11,13,20-22,24,26-37,41-43,45H,9-10,12,14-18H2,1-7H3/t20-,21+,22-,24+,26-,27-,28+,29+,30+,31+,32-,33+,34-,35-,36+,37-,39-,40-/m0/s1
• InChI Key: OCEXOAWTZQOMCE-MLWUSFRBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₆₀O₁₄
• Molecular Weight: 764.90 g/mol
• Exact Mass: 764.39830658 g/mol
• Topological Polar Surface Area (TPSA): 185.00 Ų
• XlogP: 2.00

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.74%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.41%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.52%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.10%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.39%	95.56%
CHEMBL4208	P20618	Proteasome component C5	90.23%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.20%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.78%	86.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.62%	96.77%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.56%	95.89%
CHEMBL1951	P21397	Monoamine oxidase A	88.87%	91.49%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.86%	94.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	87.81%	97.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.67%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.45%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.17%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	83.92%	95.93%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.88%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.23%	97.14%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.11%	91.07%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.98%	94.45%
CHEMBL1871	P10275	Androgen Receptor	81.43%	96.43%
CHEMBL5255	O00206	Toll-like receptor 4	81.04%	92.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.30%	90.71%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.10%	100.00%

Plants that contains it

• Vincetoxicum atratum

Cross-Links

• PubChem: 162963156
• LOTUS: LTS0069635
• wikiData: Q105189327