259173-51-8
AlkaPlorer ID: AK037470
Synonym: '3-7alpha-hydroxy-24-oxo-3beta-3-(4-aminobutyl)aminopropylamino-5a+'
IUPAC Name: 2-amino-3-[(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]-2-methyl-3-oxoheptyl]sulfanylpropanoic acid
Structure
SMILES: CC(CSCC(N)C(=O)O)C(=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/C37H68N4O4S/c1-24(8-11-32(42)25(2)22-46-23-31(39)35(44)45)28-9-10-29-34-30(13-15-37(28,29)4)36(3)14-12-27(20-26(36)21-33(34)43)41-19-7-18-40-17-6-5-16-38/h24-31,33-34,40-41,43H,5-23,38-39H2,1-4H3,(H,44,45)/t24-,25?,26-,27+,28-,29+,30+,31?,33-,34+,36+,37-/m1/s1
InChIKey: HBOQOYRDTBMRAJ-UDOOUEJRSA-N
Reference
Aminosterols from the Dogfish Shark <i>Squalus acanthias</i>
PubChem CID: 10770682
LOTUS: LTS0204175
NPASS: NPC475340
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Squalus acanthias | Squalus | Squalidae | Squaliformes | Chondrichthyes | Chordata | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 665.0419999999999
TPSA？: 150.70000000000002
MolLogP？: 5.059500000000004
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 | 128.0 | ug.mL-1 | 10.1021/np990514f |
| Escherichia coli | Escherichia coli | MIC | 256.0 | ug.mL-1 | 10.1021/np990514f |
| Pseudomonas aeruginosa | Pseudomonas aeruginosa | MIC | 256.0 | ug.mL-1 | 10.1021/np990514f |
| Staphylococcus aureus | Staphylococcus aureus | MIC | 8.0 | ug.mL-1 | 10.1021/np990514f |