1,2-dehydrovirgineone
AlkaPlorer ID: AK016632
Synonym: None
IUPAC Name: (21R)-21-hydroxy-1-[4-hydroxy-5-[(4-hydroxyphenyl)methyl]-2-oxopyrrol-3-yl]-2-methyl-22-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosane-1,11-dione
Structure
SMILES: CC(CCCCCCCCC(=O)CCCCCCCCC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)C1=C(O)C(CC2=CC=C(O)C=C2)=NC1=O
InChI: InChI=1S/C40H61NO12/c1-26(34(46)33-35(47)31(41-39(33)51)23-27-19-21-29(44)22-20-27)15-11-7-5-6-9-13-17-28(43)16-12-8-3-2-4-10-14-18-30(45)25-52-40-38(50)37(49)36(48)32(24-42)53-40/h19-22,26,30,32,36-38,40,42,44-45,47-50H,2-18,23-25H2,1H3/t26?,30-,32-,36-,37+,38-,40-/m1/s1
InChIKey: KOMHLFKWLYKZGV-GVNXYXTPSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Clonostachys sp. | Clonostachys | Bionectriaceae | Hypocreales | Sordariomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 747.9230000000001
TPSA？: 223.64
MolLogP？: 4.311400000000003
Number of H-Donors: 7
Number of H-Acceptors: 12
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Aspergillus niger | Aspergillus niger | MIC | 55.0 | ug.mL-1 | 10.1021/np3008842 |
| Candida albicans | Candida albicans | MIC | 55.0 | ug.mL-1 | 10.1021/np3008842 |
| Cryptococcus neoformans | Cryptococcus neoformans | MIC | 55.0 | ug.mL-1 | 10.1021/np3008842 |
| Homo sapiens | MCF7 | Activity | nan | None | 10.1021/np3008842 |
| Homo sapiens | NCI-H460 | Activity | nan | None | 10.1021/np3008842 |
| Homo sapiens | SF-268 | Activity | nan | None | 10.1021/np3008842 |
| Staphylococcus aureus | Staphylococcus aureus | MIC | 14.0 | ug.mL-1 | 10.1021/np3008842 |
| Staphylococcus aureus | Staphylococcus aureus | MIC | 28.0 | ug.mL-1 | 10.1021/np3008842 |