Phenochalasin B
AlkaPlorer ID: AK027906
Synonym: None
IUPAC Name: (1S,5E,7R,9S,11E,13S,14S,16R,17S,18S,19S)-7-hydroxy-19-[(4-methoxyphenyl)methyl]-7,9,16,17-tetramethyl-2,4,15-trioxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-5,11-diene-3,8,21-trione
Structure
SMILES: COC1=CC=C(C[C@@H]2N=C(O)[C@@]34OC(=O)O/C=C/[C@@](C)(O)C(=O)[C@@H](C)C/C=C/[C@H]3[C@@H]3O[C@]3(C)[C@@H](C)[C@@H]24)C=C1
InChI: InChI=1S/C29H35NO8/c1-16-7-6-8-20-24-28(4,37-24)17(2)22-21(15-18-9-11-19(35-5)12-10-18)30-25(32)29(20,22)38-26(33)36-14-13-27(3,34)23(16)31/h6,8-14,16-17,20-22,24,34H,7,15H2,1-5H3,(H,30,32)/b8-6+,14-13+/t16-,17-,20-,21-,22-,24-,27+,28+,29+/m0/s1
InChIKey: LVWIBRGJAUUGDB-PZOHNQLKSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Phomopsis sp. | Phomopsis | Valsaceae | Diaporthales | Sordariomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 525.5980000000003
TPSA？: 127.18
MolLogP？: 3.937800000000003
Number of H-Donors: 2
Number of H-Acceptors: 8
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A-375 | IC50 | 470.0 | nM | 10.1016/j.ejmech.2022.114117 |
| Homo sapiens | A549 | IC50 | 470.0 | nM | 10.1016/j.ejmech.2022.114117 |
| Homo sapiens | HepG2 | IC50 | 470.0 | nM | 10.1016/j.ejmech.2022.114117 |
| Homo sapiens | MCF7 | IC50 | 470.0 | nM | 10.1016/j.ejmech.2022.114117 |