209408-31-1
AlkaPlorer ID: AK047971
Synonym: '', 'Swinhoeiamide A'
IUPAC Name: [(2R,3R,5R,7S,8S,9R)-2-[(1R,3S,4S,5R,6R,7E,9E)-15-amino-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyl-15-oxopentadeca-7,9,13-trienyl]-7-methoxy-4,4,8-trimethyl-9-[(E)-3-(2-methyl-1,3-oxazol-4-yl)prop-2-enyl]-1,10-dioxaspiro[4.5]decan-3-yl] dihydrogen phosphate
Structure
SMILES: CO[C@H]1C[C@]2(O[C@H]([C@@H](C[C@H](O)[C@H](C)[C@H](O)[C@H](C)/C=C(C)/C(C)=C/CCC(C)=CC(=N)O)OC)[C@H](OP(=O)(O)O)C2(C)C)O[C@H](C/C=C/C2=COC(C)=N2)[C@H]1C
InChI: InChI=1S/C40H65N2O12P/c1-23(18-35(41)44)14-12-15-24(2)25(3)19-26(4)36(45)27(5)31(43)20-33(49-10)37-38(54-55(46,47)48)39(8,9)40(53-37)21-34(50-11)28(6)32(52-40)17-13-16-30-22-51-29(7)42-30/h13,15-16,18-19,22,26-28,31-34,36-38,43,45H,12,14,17,20-21H2,1-11H3,(H2,41,44)(H2,46,47,48)/b16-13+,23-18?,24-15+,25-19+/t26-,27+,28-,31+,32-,33-,34+,36-,37-,38+,40-/m1/s1
InChIKey: NWFMVMFBNZSIHF-ZUBDYHMXSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Theonella swinhoei | Theonella | Theonellidae | Tetractinellida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 796.9360000000003
TPSA？: 214.25
MolLogP？: 6.9789900000000085
Number of H-Donors: 6
Number of H-Acceptors: 11
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|