(2S)-2-(dimethylamino)-N-[(3S,4S,7S)-3-isopropyl-7-(2-methylpropyl)-5,8-dioxo-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-phenylpropanamide
AlkaPlorer ID: AK047058
Synonym: None
IUPAC Name: (2S)-2-(dimethylamino)-N-[(3S,4S,7S,10Z)-7-(2-methylpropyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-phenylpropanamide
Structure
SMILES: CC(C)C[C@@H]1N=C(O)[C@@H](N=C(O)[C@H](CC2=CC=CC=C2)N(C)C)[C@H](C(C)C)OC2=CC=C(/C=C\N=C1O)C=C2
InChI: InChI=1S/C31H42N4O4/c1-20(2)18-25-29(36)32-17-16-22-12-14-24(15-13-22)39-28(21(3)4)27(31(38)33-25)34-30(37)26(35(5)6)19-23-10-8-7-9-11-23/h7-17,20-21,25-28H,18-19H2,1-6H3,(H,32,36)(H,33,38)(H,34,37)/b17-16-/t25-,26-,27-,28-/m0/s1
InChIKey: TVUQUDJOLFMOKT-SPZUWTHGSA-N
Reference
Constituents of the roots of Melochia chamaedrys
PubChem CID: 11731186
LOTUS: LTS0074754
SuperNatural Ⅲ: SN0361347-11
NPASS: NPC273340
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Citrus japonica | Citrus | Rutaceae | Sapindales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
| Ziziphus mauritiana | Ziziphus | Rhamnaceae | Rosales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 534.7010000000002
TPSA？: 110.24
MolLogP？: 5.900000000000006
Number of H-Donors: 3
Number of H-Acceptors: 5
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Bos taurus | Serum | Stability | nan | % | 10.1021/np9606613 |
| Homo sapiens | Serum | Stability | nan | % | 10.1021/np9606613 |
| Mus musculus | Serum | Stability | nan | % | 10.1021/np9606613 |
| Rattus norvegicus | Serum | Stability | 0.116 | pmol/min/mg | 10.1021/np9606613 |
| Rattus norvegicus | Serum | Stability | 0.352 | pmol/min/mg | 10.1021/np9606613 |
| Rattus norvegicus | Serum | Stability | 0.376 | pmol/min/mg | 10.1021/np9606613 |
| Rattus norvegicus | Serum | Stability | 1.24 | pmol/min/mg | 10.1021/np9606613 |
| Rattus norvegicus | Serum | Stability | 1.3 | pmol/min/mg | 10.1021/np9606613 |
| Rattus norvegicus | Serum | Stability | 1.34 | pmol/min/mg | 10.1021/np9606613 |
| Rattus norvegicus | Serum | Stability | 1.44 | pmol/min/mg | 10.1021/np9606613 |
| Rattus norvegicus | Serum | Stability | nan | % | 10.1021/np9606613 |
| None | ADMET | Stability | nan | % | 10.1021/np9606613 |