RKS-1778
AlkaPlorer ID: AK036798
Synonym: None
IUPAC Name: [(1S,2R,3E,5R,7S,9E,11S,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate
Structure
SMILES: CC(=O)O[C@@H]1/C=C/[C@](C)(O)C[C@@H](C)C/C=C/[C@H]2C=C(C)[C@@H](C)[C@H]3[C@H](CC4=CC=CC=C4)N=C(O)[C@]321
InChI: InChI=1S/C30H39NO4/c1-19-10-9-13-24-16-20(2)21(3)27-25(17-23-11-7-6-8-12-23)31-28(33)30(24,27)26(35-22(4)32)14-15-29(5,34)18-19/h6-9,11-16,19,21,24-27,34H,10,17-18H2,1-5H3,(H,31,33)/b13-9+,15-14+/t19-,21+,24-,25-,26+,27-,29-,30+/m0/s1
InChIKey: LYHWACCLUSDGME-HTGZJUKKSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Phoma sp. | Phoma | Didymellaceae | Pleosporales | Dothideomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 477.6450000000002
TPSA？: 79.12
MolLogP？: 5.607600000000005
Number of H-Donors: 2
Number of H-Acceptors: 4
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Chlorocebus sabaeus | Vero | IC50 | 50000.0 | nM | 10.1021/acs.jnatprod.1c01115 |
| Homo sapiens | A549 | IC50 | 50000.0 | nM | 10.1021/acs.jnatprod.1c01115 |
| Homo sapiens | HepG2 | IC50 | 50000.0 | nM | 10.1021/acs.jnatprod.1c01115 |
| Homo sapiens | MDA-MB-231 | IC50 | 50000.0 | nM | 10.1021/acs.jnatprod.1c01115 |
| Homo sapiens | MDA-MB-435 | IC50 | 34000.0 | nM | 10.1021/acs.jnatprod.1c01115 |
| Homo sapiens | SNB-19 | IC50 | 50000.0 | nM | 10.1021/acs.jnatprod.1c01115 |
| None | Molecular identity unknown | Activity | nan | None | 10.1021/np970151o |