(2S)-N-[(2E,4E,6S,7R)-7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[(1E,3E,5E)-7-(2-hydroxy-4-oxo-1H-pyridin-3-yl)-6-methyl-7-oxohepta-1,3,5-trienyl]oxolan-2-yl]-6-methoxy-5-methylocta-2,4-dienyl]-2-[(2R,3R,4R,6S)-2,3,4-trihydroxy-5,5-dimethyl-6-[(1E,3E)-penta-1,3-dienyl]oxan-2-yl]butanamide

Details

• Internal ID: 900b956b-030d-4b8d-991f-ebd1133cc214
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds
• IUPAC Name: (2S)-N-[(2E,4E,6S,7R)-7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[(1E,3E,5E)-7-(2-hydroxy-4-oxo-1H-pyridin-3-yl)-6-methyl-7-oxohepta-1,3,5-trienyl]oxolan-2-yl]-6-methoxy-5-methylocta-2,4-dienyl]-2-[(2R,3R,4R,6S)-2,3,4-trihydroxy-5,5-dimethyl-6-[(1E,3E)-penta-1,3-dienyl]oxan-2-yl]butanamide
• SMILES (Canonical): CCC(C(=O)NCC=CC=C(C)C(C(C)C1C(C(C(O1)C=CC=CC=C(C)C(=O)C2=C(NC=CC2=O)O)O)O)OC)C3(C(C(C(C(O3)C=CC=CC)(C)C)O)O)O
• SMILES (Isomeric): CC[C@H](C(=O)NC/C=C/C=C(\C)/[C@H]([C@@H](C)[C@H]1[C@H]([C@H]([C@H](O1)/C=C/C=C/C=C(\C)/C(=O)C2=C(NC=CC2=O)O)O)O)OC)[C@@]3([C@@H]([C@@H](C([C@@H](O3)/C=C/C=C/C)(C)C)O)O)O
• InChI: InChI=1S/C43H60N2O12/c1-9-11-13-21-31-42(6,7)38(50)39(51)43(54,57-31)28(10-2)40(52)44-23-17-16-19-26(4)36(55-8)27(5)37-35(49)34(48)30(56-37)20-15-12-14-18-25(3)33(47)32-29(46)22-24-45-41(32)53/h9,11-22,24,27-28,30-31,34-39,48-51,54H,10,23H2,1-8H3,(H,44,52)(H2,45,46,53)/b11-9+,14-12+,17-16+,20-15+,21-13+,25-18+,26-19+/t27-,28-,30-,31+,34+,35+,36-,37+,38+,39-,43-/m1/s1
• InChI Key: HMSYAPGFKGSXAJ-GFNGQHCCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₆₀N₂O₁₂
• Molecular Weight: 796.90 g/mol
• Exact Mass: 796.41462535 g/mol
• Topological Polar Surface Area (TPSA): 224.00 Ų
• XlogP: 4.30

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	99.20%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.26%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.22%	94.45%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	96.27%	85.30%
CHEMBL2581	P07339	Cathepsin D	96.16%	98.95%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	95.53%	92.88%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.27%	89.00%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	91.15%	83.10%
CHEMBL221	P23219	Cyclooxygenase-1	89.71%	90.17%
CHEMBL3401	O75469	Pregnane X receptor	89.25%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.16%	85.14%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.31%	89.34%
CHEMBL2996	Q05655	Protein kinase C delta	87.31%	97.79%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.38%	93.03%
CHEMBL255	P29275	Adenosine A2b receptor	86.08%	98.59%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.84%	99.23%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.75%	97.21%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.65%	95.89%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.58%	96.38%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.40%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	82.73%	94.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.64%	94.00%
CHEMBL4208	P20618	Proteasome component C5	81.35%	90.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.61%	96.90%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.45%	97.28%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5384251
• LOTUS: LTS0097909
• wikiData: Q105030668