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

Details

• Internal ID: 9457d171-71d8-498e-aa3a-6dd3f8d30f13
• 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)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-5-[(2S,4R,5S,6S)-4-methoxy-6-methyl-5-[(2S,3R,4S,5R,6R)-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-2-(2-methylfuran-3-yl)-4,4a,5,6,7,8,10,10a-octahydro-3H-phenanthren-1-one
• SMILES (Canonical): CC1C(C(CC(O1)OC2CC3=CCC4C(C3(CC2O)C)CCC(C4=O)(C)C5=C(OC=C5)C)OC)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)OC8C(C(C(C(O8)CO)O)O)O)OC)OC
• SMILES (Isomeric): C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2CC3=CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@](C4=O)(C)C5=C(OC=C5)C)OC)O[C@H]6C[C@@H]([C@@H]([C@H](O6)C)O[C@H]7C[C@H]([C@H]([C@@H](O7)C)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)OC)OC
• InChI: InChI=1S/C48H74O18/c1-22-28(13-15-58-22)47(5)14-12-29-27(45(47)54)11-10-26-16-31(30(50)20-48(26,29)6)62-36-17-32(55-7)42(23(2)59-36)64-37-18-33(56-8)43(24(3)60-37)65-38-19-34(57-9)44(25(4)61-38)66-46-41(53)40(52)39(51)35(21-49)63-46/h10,13,15,23-25,27,29-44,46,49-53H,11-12,14,16-21H2,1-9H3/t23-,24-,25+,27-,29+,30-,31-,32+,33+,34-,35-,36+,37+,38+,39+,40+,41-,42-,43-,44+,46+,47-,48+/m1/s1
• InChI Key: CJVPRZQJGYYVBZ-VNOUZPJYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₄O₁₈
• Molecular Weight: 939.10 g/mol
• Exact Mass: 938.48751551 g/mol
• Topological Polar Surface Area (TPSA): 233.00 Ų
• XlogP: 2.20

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	98.09%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.41%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.33%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.81%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.47%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.80%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.83%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	89.42%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.59%	94.45%
CHEMBL4208	P20618	Proteasome component C5	88.21%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.17%	89.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	87.62%	97.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.76%	94.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.55%	96.00%
CHEMBL5255	O00206	Toll-like receptor 4	83.67%	92.50%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.49%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.62%	99.23%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.03%	95.89%

Plants that contains it

• Vincetoxicum sublanceolatum

Cross-Links

• PubChem: 162847428
• LOTUS: LTS0025972
• wikiData: Q104961762