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Sarasinoside A1

AlkaPlorer ID: AK024998

Synonym: None

IUPAC Name: N-[(2S,3R,4R,5R,6R)-2-[(3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-6-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-[[(3S,5R,10S,13R,14R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

Structure

SMILES: CC(C)=CC(=O)C[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O[C@@H]2OC[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4N=C(C)O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]2N=C(C)O)C(C)(C)[C@@H]1CC3

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InChI: InChI=1S/C62H100N2O26/c1-25(2)18-29(70)19-26(3)31-11-12-32-30-10-13-39-60(6,7)40(15-17-62(39,9)33(30)14-16-61(31,32)8)88-59-53(47(75)38(24-82-59)87-55-41(63-27(4)68)48(76)43(71)34(20-65)83-55)89-56-42(64-28(5)69)49(77)46(74)37(86-56)23-81-58-54(51(79)45(73)36(22-67)85-58)90-57-52(80)50(78)44(72)35(21-66)84-57/h18,26,31-32,34-59,65-67,71-80H,10-17,19-24H2,1-9H3,(H,63,68)(H,64,69)/t26-,31-,32+,34-,35-,36-,37-,38-,39+,40+,41-,42-,43+,44-,45-,46-,47+,48-,49-,50+,51+,52-,53-,54-,55+,56+,57+,58-,59+,61-,62-/m1/s1

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InChIKey: YMIDOMYJFRKBJR-ONJRYDCZSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
None Melophlus Ancorinidae Tetractinellida Demospongiae Porifera Metazoa Eukaryota

Properties Information

Molecule Weight: 1289.4700000000007

TPSA？: 437.5400000000001

MolLogP？: -1.0036999999999916

Number of H-Donors: 15

Number of H-Acceptors: 26

RingCount: 9

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Bacillus subtilis Bacillus subtilis Activity nan None 10.1021/np050152d
Escherichia coli Escherichia coli Activity nan None 10.1021/np050152d
Homo sapiens A549 Activity nan None 10.1016/j.bmcl.2016.12.077
Homo sapiens A549 LC50 7600.0 nM 10.1021/np300297d
Homo sapiens Huh-7 Activity nan None 10.1016/j.bmcl.2016.12.077
Homo sapiens K562 LC50 6.5 ug.mL-1 10.1021/np990589j
Homo sapiens K562 LC50 7400.0 nM 10.1021/np300297d
Homo sapiens Protein-tyrosine phosphatase 1B Inhibition nan % 10.1016/j.bmcl.2016.12.077
Homo sapiens Sodium/potassium-transporting ATPase IC50 60.0 ug.mL-1 10.1021/np300297d
Saccharomyces cerevisiae Saccharomyces cerevisiae Activity nan None 10.1021/np050152d
Saccharomyces cerevisiae Saccharomyces cerevisiae IZ 10.0 mm 10.1021/np050152d

Metabolism Information