12-hydroxysqualamine
AlkaPlorer ID: AK037512
Synonym: None
IUPAC Name: [(3R,6R)-6-[(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-[3-(4-aminobutylamino)propylamino]-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate
Structure
SMILES: CC(C)[C@@H](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]3C[C@H](O)[C@]12C)OS(=O)(=O)O
InChI: InChI=1S/C34H65N3O6S/c1-22(2)30(43-44(40,41)42)12-9-23(3)26-10-11-27-32-28(21-31(39)34(26,27)5)33(4)14-13-25(19-24(33)20-29(32)38)37-18-8-17-36-16-7-6-15-35/h22-32,36-39H,6-21,35H2,1-5H3,(H,40,41,42)/t23-,24-,25+,26-,27+,28+,29-,30-,31+,32+,33+,34-/m1/s1
InChIKey: MLKPSUWJBRKLRQ-OLYMYDIQSA-N
Reference
Aminosterols from the Dogfish Shark <i>Squalus acanthias</i>
PubChem CID: 10556147
LOTUS: LTS0090136
SuperNatural Ⅲ: SN0228793-02
NPASS: NPC201712
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Squalus acanthias | Squalus | Squalidae | Squaliformes | Chondrichthyes | Chordata | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 643.9760000000006
TPSA？: 154.14
MolLogP？: 4.5240000000000045
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 | 32.0 | ug.mL-1 | 10.1021/np990514f |
| Escherichia coli | Escherichia coli | MIC | 16.0 | ug.mL-1 | 10.1021/np990514f |
| Pseudomonas aeruginosa | Pseudomonas aeruginosa | MIC | 16.0 | ug.mL-1 | 10.1021/np990514f |
| Staphylococcus aureus | Staphylococcus aureus | MIC | 8.0 | ug.mL-1 | 10.1021/np990514f |