Neosurugatoxin
AlkaPlorer ID: AK307623
Synonym: None
IUPAC Name: [2,3,4,5-tetrahydroxy-6-(3,4,5-trihydroxyoxan-2-yl)oxycyclohexyl] 6-bromo-4'-hydroxy-4'-methyl-2,12',14'-trioxospiro[1H-indole-3,5'-2,9,11,13-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),2-diene]-6'-carboxylate
Structure
SMILES: CC1(O)C2=NC3=C(O)N=C(O)N=C3NCC2C(C(=O)OC2C(O)C(O)C(O)C(O)C2OC2OCC(O)C(O)C2O)C12C(O)=NC1=CC(Br)=CC=C12
InChI: InChI=1S/C30H34BrN5O15/c1-29(48)22-8(5-32-23-13(34-22)24(44)36-28(47)35-23)12(30(29)9-3-2-7(31)4-10(9)33-27(30)46)25(45)50-20-17(41)15(39)16(40)18(42)21(20)51-26-19(43)14(38)11(37)6-49-26/h2-4,8,11-12,14-21,26,37-43,48H,5-6H2,1H3,(H,33,46)(H3,32,35,36,44,47)
InChIKey: BQGIDCZWFREXJV-UHFFFAOYSA-N
Reference
Isolation of neosurugatoxin from the japanese ivory shell, Babylonia japonica.
PubChem CID: 5248475
LOTUS: LTS0210819
COCONUT: CNP0270689.4
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Corynebacterium sp. | Corynebacterium | Corynebacteriaceae | Mycobacteriales | Actinomycetes | Actinomycetota | None | Bacteria |
Properties Information
Molecule Weight: 784.5260000000002
TPSA？: 329.82
MolLogP？: -3.121899999999997
Number of H-Donors: 12
Number of H-Acceptors: 19
RingCount: 7
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|