(4aS,6aS,6bR,8aR,10S,12aR,12bR,14bR)-10-{[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahy
AlkaPlorer ID: AK033602
Synonym: None
IUPAC Name: (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Structure
SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
InChI: InChI=1S/C44H71NO13/c1-22(47)45-30-33(50)32(49)26(21-55-37-35(52)34(51)31(48)25(20-46)56-37)57-36(30)58-29-12-13-41(6)27(40(29,4)5)11-14-43(8)28(41)10-9-23-24-19-39(2,3)15-17-44(24,38(53)54)18-16-42(23,43)7/h9,24-37,46,48-52H,10-21H2,1-8H3,(H,45,47)(H,53,54)/t24-,25-,26-,27+,28-,29+,30-,31-,32-,33-,34+,35-,36+,37-,41+,42-,43-,44+/m1/s1
InChIKey: DGJYXRGKFXEUEM-QTYUJLANSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Tetrapleura tetraptera | Tetrapleura | Fabaceae | Fabales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 822.0460000000007
TPSA？: 228.19
MolLogP？: 3.8661000000000088
Number of H-Donors: 8
Number of H-Acceptors: 12
RingCount: 7
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Biomphalaria glabrata | Biomphalaria glabrata | Activity | 100.0 | % | 10.1021/np50101a002 |
| Salmonella enterica subsp. enterica serovar Typhimurium | Salmonella typhimurium | Activity | 3.1 | None | 10.1021/np50101a002 |
| Salmonella enterica subsp. enterica serovar Typhimurium | Salmonella typhimurium | Activity | 4.0 | None | 10.1021/np50101a002 |
| Salmonella enterica subsp. enterica serovar Typhimurium | Salmonella typhimurium | Activity | 4.1 | None | 10.1021/np50101a002 |
| Salmonella enterica subsp. enterica serovar Typhimurium | Salmonella typhimurium | Activity | 4.2 | None | 10.1021/np50101a002 |
| Salmonella enterica subsp. enterica serovar Typhimurium | Salmonella typhimurium | Activity | 5.0 | None | 10.1021/np50101a002 |
| Salmonella enterica subsp. enterica serovar Typhimurium | Salmonella typhimurium | Activity | 100.0 | % | 10.1021/np50101a002 |