Verticillin B
AlkaPlorer ID: AK065835
Synonym: None
IUPAC Name: (1S,2S,3S,11R,14S)-2-hydroxy-3-[(1S,2S,3S,11R,14S)-2-hydroxy-14-(hydroxymethyl)-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-14,18-dimethyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione
Structure
SMILES: CN1C(=O)[C@]23SS[C@@]1(C)C(=O)N2[C@H]1NC2=CC=CC=C2[C@@]1([C@@]12C4=CC=CC=C4N[C@@H]1N1C(=O)[C@]4(CO)SS[C@]1(C(=O)N4C)[C@H]2O)[C@@H]3O
InChI: InChI=1S/C30H28N6O7S4/c1-25-21(40)35-19-27(13-8-4-6-10-15(13)31-19,17(38)29(35,46-44-25)23(42)33(25)2)28-14-9-5-7-11-16(14)32-20(28)36-22(41)26(12-37)34(3)24(43)30(36,18(28)39)47-45-26/h4-11,17-20,31-32,37-39H,12H2,1-3H3/t17-,18-,19+,20+,25-,26-,27+,28+,29-,30-/m0/s1
InChIKey: YABFNIMWFFFBHC-LRESJZTJSA-N
Reference
Studies on the metabolites of Verticillium sp. Structures of verticillins A, B, and C
PubChem CID: 46885542
CAS: 52212-86-9
LOTUS: LTS0264476
SuperNatural Ⅲ: SN0444718-05
NPASS: NPC254850
{NPAtlas: NPA015401
data_source: manually
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Porphyra umbilicalis | Porphyra | Bangiaceae | Bangiales | Bangiophyceae | Rhodophyta | None | Eukaryota |
| Nectria inventa | Nectria | Nectriaceae | Hypocreales | Sordariomycetes | Ascomycota | Fungi | Eukaryota |
| Verticillium sp. | Verticillium | Plectosphaerellaceae | Glomerellales | Sordariomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 712.8570000000003
TPSA？: 165.99
MolLogP？: 0.3031999999999997
Number of H-Donors: 5
Number of H-Acceptors: 13
RingCount: 12
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | HeLa | ED50 | 0.28 | uM | 10.1016/j.bmc.2010.02.034 |
| Homo sapiens | Jurkat | IC50 | 600.0 | nM | 10.1016/j.bmc.2010.02.034 |
| Trypanosoma brucei brucei | Trypanosoma brucei brucei | Activity | 109.0 | % | 10.1016/j.bmc.2010.02.034 |
| Trypanosoma brucei brucei | Trypanosoma brucei brucei | IC50 | 7.0 | nM | 10.1016/j.bmc.2010.02.034 |
| Trypanosoma brucei rhodesiense | Rhodesain | IC50 | 50000.0 | nM | 10.1016/j.bmc.2010.02.034 |
| None | Unchecked | IC50 | 50000.0 | nM | 10.1016/j.bmc.2010.02.034 |