Squalestatin S4
AlkaPlorer ID: AK075432
Synonym: None
IUPAC Name: (1S,3S,4S,5R,6R,7R)-1-(4-acetamido-5-methyl-3-methylidene-6-phenylhexyl)-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: C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)C(N=C(C)O)C(C)CC1=CC=CC=C1
InChI: InChI=1S/C35H47NO13/c1-7-19(2)17-20(3)13-14-25(38)47-28-27(39)33(48-29(30(40)41)34(46,31(42)43)35(28,49-33)32(44)45)16-15-21(4)26(36-23(6)37)22(5)18-24-11-9-8-10-12-24/h8-14,19-20,22,26-29,39,46H,4,7,15-18H2,1-3,5-6H3,(H,36,37)(H,40,41)(H,42,43)(H,44,45)/b14-13+/t19-,20+,22?,26?,27+,28+,29+,33-,34+,35-/m0/s1
InChIKey: YGDFWLVAOLEXCM-IWTASNIASA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Phoma sp. C2932 | Phoma | Didymellaceae | Pleosporales | Dothideomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 689.7550000000001
TPSA？: 229.70999999999995
MolLogP？: 3.296800000000003
Number of H-Donors: 6
Number of H-Acceptors: 10
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|