Sarasinoside H1
AlkaPlorer ID: AK032737
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-6-[[(3S,5S,9S,10S,13R,15R,17R)-9,15-dihydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
Structure
SMILES: CC(C)=CC(=O)C[C@@H](C)[C@H]1C[C@@H](O)C2=C3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6N=C(C)O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5N=C(C)O)CC[C@]4(C)[C@@]3(O)CC[C@@]21C
InChI: InChI=1S/C62H100N2O28/c1-24(2)16-28(70)17-25(3)30-18-31(71)39-29-10-11-37-59(6,7)38(12-13-61(37,9)62(29,82)15-14-60(30,39)8)90-58-52(46(76)36(23-84-58)89-54-40(63-26(4)68)47(77)42(72)32(19-65)85-54)91-55-41(64-27(5)69)48(78)45(75)35(88-55)22-83-57-53(50(80)44(74)34(21-67)87-57)92-56-51(81)49(79)43(73)33(20-66)86-56/h16,25,30-38,40-58,65-67,71-82H,10-15,17-23H2,1-9H3,(H,63,68)(H,64,69)/t25-,30-,31-,32-,33-,34-,35-,36-,37+,38+,40-,41-,42+,43-,44-,45-,46+,47-,48-,49+,50+,51-,52-,53-,54+,55+,56+,57-,58+,60-,61+,62-/m1/s1
InChIKey: OEPGRJDXAHGOQQ-JJMJHMSZSA-N
Reference
Nortriterpene Glycosides of the Sarasinoside Class from the Sponge <i>Lipastrotethya</i> sp.
PubChem CID: 21606558
LOTUS: LTS0205749
SuperNatural Ⅲ: SN0263362-05
NPASS: NPC214821
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Melophlus | Ancorinidae | Tetractinellida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 1321.4680000000008
TPSA？: 478.00000000000017
MolLogP？: -2.917999999999988
Number of H-Donors: 17
Number of H-Acceptors: 28
RingCount: 9
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | LC50 | 14200.0 | nM | 10.1021/np300297d |
| Homo sapiens | K562 | LC50 | 100.0 | ug.mL-1 | 10.1021/np990589j |
| Homo sapiens | K562 | LC50 | 37400.0 | nM | 10.1021/np300297d |
| Homo sapiens | Sodium/potassium-transporting ATPase | IC50 | 100.0 | ug.mL-1 | 10.1021/np300297d |
| Photobacterium leiognathi | Photobacterium leiognathi | Activity | nan | None | 10.1021/np990589j |
| Photobacterium phosphoreum | Photobacterium phosphoreum | Activity | nan | None | 10.1021/np990589j |
| Vibrio harveyi | Vibrio harveyi | Activity | nan | None | 10.1021/np990589j |