10-Hydroxy-18-N-2-naphtyl-N-phenylaminobetae- none
AlkaPlorer ID: AK026250
Synonym: None
IUPAC Name: (2S,3R,4R,4aR,5R,7R,8aR)-3-butan-2-yl-2,7,8a-trihydroxy-2,4,5,7-tetramethyl-4-[(E)-3-(N-naphthalen-2-ylanilino)prop-2-enoyl]-4a,5,6,8-tetrahydro-3H-naphthalen-1-one
Structure
SMILES: CCC(C)[C@@H]1[C@@](C)(C(=O)/C=C/N(C2=CC=CC=C2)C2=CC=C3C=CC=CC3=C2)[C@H]2[C@H](C)C[C@@](C)(O)C[C@]2(O)C(=O)[C@@]1(C)O
InChI: InChI=1S/C37H45NO5/c1-7-24(2)31-35(5,32-25(3)22-34(4,41)23-37(32,43)33(40)36(31,6)42)30(39)19-20-38(28-15-9-8-10-16-28)29-18-17-26-13-11-12-14-27(26)21-29/h8-21,24-25,31-32,41-43H,7,22-23H2,1-6H3/b20-19+/t24?,25-,31-,32-,34-,35-,36+,37-/m1/s1
InChIKey: PBODNUVAXAPXJH-YTOGWHTISA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Microsphaeropsis sp. | Microsphaeropsis | Didymellaceae | Pleosporales | Dothideomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 583.7690000000003
TPSA？: 98.07
MolLogP？: 6.591200000000011
Number of H-Donors: 3
Number of H-Acceptors: 6
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Cyclin-dependent kinase 4/cyclin D1 | IC50 | 100000.0 | nM | 10.1021/np9905259 |
| Homo sapiens | Epidermal growth factor receptor erbB1 | IC50 | 100000.0 | nM | 10.1021/np9905259 |
| Mus musculus | Protein kinase C epsilon | IC50 | 100000.0 | nM | 10.1021/np9905259 |