(4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bR)-10-{[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid
AlkaPlorer ID: AK034392
Synonym: None
IUPAC Name: (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-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)[C@H](O)C[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O
InChI: InChI=1S/C38H61NO9/c1-20(41)39-28-30(44)29(43)23(19-40)47-31(28)48-27-12-13-35(6)24(34(27,4)5)11-14-36(7)25(35)10-9-21-22-17-33(2,3)15-16-38(22,32(45)46)26(42)18-37(21,36)8/h9,22-31,40,42-44H,10-19H2,1-8H3,(H,39,41)(H,45,46)/t22-,23-,24+,25-,26-,27+,28-,29-,30-,31+,35+,36-,37-,38-/m1/s1
InChIKey: ZZVZUHRMTUSANL-AQHHHNHRSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Tetrapleura tetraptera | Tetrapleura | Fabaceae | Fabales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 675.9040000000005
TPSA？: 169.26999999999998
MolLogP？: 5.012700000000008
Number of H-Donors: 6
Number of H-Acceptors: 8
RingCount: 6
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 | 2.6 | None | 10.1021/np50101a002 |
| Salmonella enterica subsp. enterica serovar Typhimurium | Salmonella typhimurium | Activity | 2.9 | None | 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 | 3.2 | None | 10.1021/np50101a002 |
| Salmonella enterica subsp. enterica serovar Typhimurium | Salmonella typhimurium | Activity | 4.6 | None | 10.1021/np50101a002 |
| Salmonella enterica subsp. enterica serovar Typhimurium | Salmonella typhimurium | Activity | 4.7 | None | 10.1021/np50101a002 |
| Salmonella enterica subsp. enterica serovar Typhimurium | Salmonella typhimurium | Activity | 4.9 | None | 10.1021/np50101a002 |
| Salmonella enterica subsp. enterica serovar Typhimurium | Salmonella typhimurium | Activity | 5.4 | None | 10.1021/np50101a002 |
| Salmonella enterica subsp. enterica serovar Typhimurium | Salmonella typhimurium | Activity | 100.0 | % | 10.1021/np50101a002 |
| Salmonella enterica subsp. enterica serovar Typhimurium | Salmonella typhimurium | Activity | 200.0 | % | 10.1021/np50101a002 |