Sarasinoside I2
AlkaPlorer ID: AK032760
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,5S,9S,10S,13R,15S,17R)-9-hydroxy-15-methoxy-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]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
Structure
SMILES: CO[C@H]1C[C@H]([C@H](C)CC(=O)C=C(C)C)[C@@]2(C)CC[C@@]3(O)C(=C12)CC[C@H]1C(C)(C)[C@@H](O[C@@H]2OC[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(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]2NC(C)=O)CC[C@@]13C
InChI: InChI=1S/C63H102N2O28/c1-25(2)17-29(71)18-26(3)31-19-32(83-10)40-30-11-12-38-60(6,7)39(13-14-62(38,9)63(30,82)16-15-61(31,40)8)91-59-53(47(76)37(24-85-59)90-55-41(64-27(4)69)48(77)43(72)33(20-66)86-55)92-56-42(65-28(5)70)49(78)46(75)36(89-56)23-84-58-54(51(80)45(74)35(22-68)88-58)93-57-52(81)50(79)44(73)34(21-67)87-57/h17,26,31-39,41-59,66-68,72-82H,11-16,18-24H2,1-10H3,(H,64,69)(H,65,70)/t26-,31-,32+,33-,34-,35-,36-,37-,38+,39+,41-,42-,43+,44-,45-,46-,47+,48-,49-,50+,51+,52-,53-,54-,55+,56+,57+,58-,59+,61-,62+,63-/m1/s1
InChIKey: DOGGFOAHICNYOW-NESKDGBCSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Melophlus | Ancorinidae | Tetractinellida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 1335.495000000001
TPSA？: 460.0200000000001
MolLogP？: -3.9445
Number of H-Donors: 16
Number of H-Acceptors: 28
RingCount: 9
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | K562 | LC50 | 100.0 | ug.mL-1 | 10.1021/np990589j |
| 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 |