Dinophysistoxin 5a
AlkaPlorer ID: AK296694
Synonym: DTX5a
IUPAC Name: [6-[2-hydroxy-3-[11-hydroxy-2-[4-[4-hydroxy-2-[1-hydroxy-3-(3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl)butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methylpropanoyl]oxy-5-methylhexa-2,4-dienyl] 7-oxo-7-[(2,4,6-trihydroxy-5,7-disulfooxyheptyl)amino]hept-3-enoate
Structure
SMILES: C=C1C(O)C2OC3(CCC(C=CC(C)C4CC(C)=CC5(OC(CC(C)(O)C(=O)OCC(C)=CC=CCOC(=O)CC=CCCC(=O)NCC(O)CC(O)C(OS(=O)(=O)O)C(O)COS(=O)(=O)O)CCC5O)O4)O3)CCC2OC1C(O)CC(C)C1OC2(CCCCO2)CCC1C
InChI: InChI=1S/C65H101NO27S2/c1-39(15-11-13-29-83-55(73)17-10-8-9-16-54(72)66-36-45(67)33-49(69)59(93-95(80,81)82)50(70)38-86-94(77,78)79)37-84-61(75)62(7,76)35-47-20-21-53(71)65(89-47)34-40(2)31-52(90-65)41(3)18-19-46-23-27-64(88-46)28-24-51-60(92-64)56(74)44(6)58(87-51)48(68)32-43(5)57-42(4)22-26-63(91-57)25-12-14-30-85-63/h8,10-11,13,15,18-19,34,41-43,45-53,56-60,67-71,74,76H,6,9,12,14,16-17,20-33,35-38H2,1-5,7H3,(H,66,72)(H,77,78,79)(H,80,81,82)
InChIKey: OBESCMHCRHFLCE-UHFFFAOYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Prorocentrum maculosum | Prorocentrum | Prorocentraceae | Prorocentrales | Dinophyceae | None | None | Eukaryota |
Properties Information
Molecule Weight: 1392.6370000000006
TPSA？: 415.1200000000001
MolLogP？: 4.040800000000015
Number of H-Donors: 10
Number of H-Acceptors: 25
RingCount: 7
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|