Squalestatin S8
AlkaPlorer ID: AK086019
Synonym: None
IUPAC Name: (1S,3S,4S,5R,6R,7R)-1-[(E)-3-(acetamidomethyl)-5-methyl-6-phenylhex-3-enyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
Structure
SMILES: CC[C@H](C)C[C@H](C)/C=C/C(=O)O[C@@H]1[C@@H](O)[C@@]2(CC/C(=C\C(C)CC3=CC=CC=C3)CN=C(C)O)O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@]1(C(=O)O)O2
InChI: InChI=1S/C35H47NO13/c1-6-20(2)16-21(3)12-13-26(38)47-28-27(39)33(48-29(30(40)41)34(46,31(42)43)35(28,49-33)32(44)45)15-14-25(19-36-23(5)37)18-22(4)17-24-10-8-7-9-11-24/h7-13,18,20-22,27-29,39,46H,6,14-17,19H2,1-5H3,(H,36,37)(H,40,41)(H,42,43)(H,44,45)/b13-12+,25-18+/t20-,21+,22?,27+,28+,29+,33-,34+,35-/m0/s1
InChIKey: NDUZQRAFRVUUQZ-WXXHCKTGSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Phoma sp. C2932 | Phoma | Didymellaceae | Pleosporales | Dothideomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 689.7550000000005
TPSA？: 229.71
MolLogP？: 3.2984000000000013
Number of H-Donors: 6
Number of H-Acceptors: 10
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|