Virgineone Aglycone
AlkaPlorer ID: AK139544
Synonym: None
IUPAC Name: (5S)-5-[(4-hydroxyphenyl)methyl]-3-[(21R)-1,21,22-trihydroxy-2-methyl-11-oxodocosylidene]pyrrolidine-2,4-dione
Structure
SMILES: CC(CCCCCCCCC(=O)CCCCCCCCC[C@@H](O)CO)C(=O)C1=C(O)[C@H](CC2=CC=C(O)C=C2)N=C1O
InChI: InChI=1S/C34H53NO7/c1-25(32(40)31-33(41)30(35-34(31)42)23-26-19-21-28(38)22-20-26)15-11-7-5-6-9-13-17-27(37)16-12-8-3-2-4-10-14-18-29(39)24-36/h19-22,25,29-30,36,38-39,41H,2-18,23-24H2,1H3,(H,35,42)/t25?,29-,30+/m1/s1
InChIKey: PTFXIKSSFZFPSE-NSAALAIOSA-N
Reference
NPASS: NPC471201
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Clonostachys sp. | Clonostachys | Bionectriaceae | Hypocreales | Sordariomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 587.7980000000003
TPSA？: 147.65
MolLogP？: 6.844700000000009
Number of H-Donors: 5
Number of H-Acceptors: 7
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Aspergillus niger | Aspergillus niger | MIC | 88.0 | ug.mL-1 | 10.1021/np3008842 |
| Candida albicans | Candida albicans | MIC | 88.0 | ug.mL-1 | 10.1021/np3008842 |
| Cryptococcus neoformans | Cryptococcus neoformans | MIC | 88.0 | 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 | 2.8 | ug.mL-1 | 10.1021/np3008842 |
| Staphylococcus aureus | Staphylococcus aureus | MIC | 5.5 | ug.mL-1 | 10.1021/np3008842 |