Apetaline B
AlkaPlorer ID: AK052796
Synonym: 'apetaline B'
IUPAC Name: (3S,7S,10S,13Z)-10-benzyl-6-[(2S)-2-[(4S)-3,4-dimethyl-5-oxoimidazolidin-1-yl]-3-methylbutanoyl]-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(18),13,15(19),16-tetraene-8,11-dione
Structure
SMILES: CC(C)[C@@H](C(=O)N1CC[C@@H]2OC3=CC=C(/C=C\N=C(O)[C@H](CC4=CC=CC=C4)N=C(O)[C@H]21)C=C3)N1CN(C)[C@@H](C)C1=O
InChI: InChI=1S/C32H39N5O5/c1-20(2)27(37-19-35(4)21(3)31(37)40)32(41)36-17-15-26-28(36)30(39)34-25(18-23-8-6-5-7-9-23)29(38)33-16-14-22-10-12-24(42-26)13-11-22/h5-14,16,20-21,25-28H,15,17-19H2,1-4H3,(H,33,38)(H,34,39)/b16-14-/t21-,25-,26-,27-,28-/m0/s1
InChIKey: NHMXYUDLGWLVHY-DYLSSQNPSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Ziziphus apetala | Ziziphus | Rhamnaceae | Rosales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 573.6940000000002
TPSA？: 118.27
MolLogP？: 3.688100000000002
Number of H-Donors: 2
Number of H-Acceptors: 6
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | BGC-823 | Activity | None | None | 10.1021/np200755t |
| Homo sapiens | HeLa | Activity | None | None | 10.1021/np200755t |