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Sarasinoside A3

AlkaPlorer ID: AK027787

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,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

Structure

SMILES: CC(=O)N[C@H]1[C@H](O[C@@H]2CO[C@@H](O[C@H]3CC[C@]4(C)C5=C(CC[C@H]4C3(C)C)C3=CC[C@H]([C@H](C)CC(=O)C=C(C)C)[C@@]3(C)CC5)[C@H](O[C@@H]3O[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]3NC(C)=O)[C@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O

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InChI: InChI=1S/C62H98N2O26/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/h12,18,26,31,34-59,65-67,71-80H,10-11,13-17,19-24H2,1-9H3,(H,63,68)(H,64,69)/t26-,31-,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: AOMOZIFWBLYOLJ-NWDFRYNKSA-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: 1287.4540000000009

TPSA？: 430.56000000000006

MolLogP？: -2.764200000000001

Number of H-Donors: 15

Number of H-Acceptors: 26

RingCount: 9

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens A549 LC50 10100.0 nM 10.1021/np300297d
Homo sapiens K562 LC50 17.1 ug.mL-1 10.1021/np990589j
Homo sapiens K562 LC50 24800.0 nM 10.1021/np300297d
Homo sapiens Sodium/potassium-transporting ATPase IC50 100.0 ug.mL-1 10.1021/np300297d

Metabolism Information