[(2R,3R,6R)-6-[(1S,2S,5S,7R,9R,10R,11S,14R,15R)-5-({3-[(4-aminobutyl)amino]propyl}amino)-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-3-hydroxy-2-methylheptyl]oxysulfonic acid
AlkaPlorer ID: AK037480
Synonym: None
IUPAC Name: [(3R,6R)-6-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-2-methylheptyl] hydrogen sulfate
Structure
SMILES: CC(COS(=O)(=O)O)[C@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@@H](NCCCNCCCCN)CC[C@]4(C)[C@H]3CC[C@]12C
InChI: InChI=1S/C34H65N3O6S/c1-23(8-11-30(38)24(2)22-43-44(40,41)42)27-9-10-28-32-29(13-15-34(27,28)4)33(3)14-12-26(20-25(33)21-31(32)39)37-19-7-18-36-17-6-5-16-35/h23-32,36-39H,5-22,35H2,1-4H3,(H,40,41,42)/t23-,24?,25-,26+,27-,28+,29+,30-,31-,32+,33+,34-/m1/s1
InChIKey: BBVHNXGALDVEEE-ASQRLLPJSA-N
Reference
Aminosterols from the Dogfish Shark <i>Squalus acanthias</i>
PubChem CID: 10841882
LOTUS: LTS0248448
NPASS: NPC475249
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Squalus acanthias | Squalus | Squalidae | Squaliformes | Chondrichthyes | Chordata | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 643.9759999999999
TPSA？: 154.14
MolLogP？: 4.525600000000003
Number of H-Donors: 6
Number of H-Acceptors: 8
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Candida albicans | Candida albicans | MIC | 16.0 | ug.mL-1 | 10.1021/np990514f |
| Escherichia coli | Escherichia coli | MIC | 128.0 | ug.mL-1 | 10.1021/np990514f |
| Pseudomonas aeruginosa | Pseudomonas aeruginosa | MIC | 32.0 | ug.mL-1 | 10.1021/np990514f |
| Staphylococcus aureus | Staphylococcus aureus | MIC | 4.0 | ug.mL-1 | 10.1021/np990514f |