58115-31-4
AlkaPlorer ID: AK039055
Synonym: 'Aurantiamide', ''
IUPAC Name: N-[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
Structure
SMILES: OC[C@H](CC1=CC=CC=C1)N=C(O)[C@H](CC1=CC=CC=C1)N=C(O)C1=CC=CC=C1
InChI: InChI=1S/C25H26N2O3/c28-18-22(16-19-10-4-1-5-11-19)26-25(30)23(17-20-12-6-2-7-13-20)27-24(29)21-14-8-3-9-15-21/h1-15,22-23,28H,16-18H2,(H,26,30)(H,27,29)/t22-,23-/m0/s1
InChIKey: KSVKECXWDNCRTM-GOTSBHOMSA-N
Reference
Chemical constituents from the radix of Curcuma wenyujin
PubChem CID: 185904
CAS: 62873-16-9
LOTUS: LTS0179483
SuperNatural Ⅲ: SN0194509-01
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 402.4940000000001
TPSA？: 85.41000000000001
MolLogP？: 4.162600000000003
Number of H-Donors: 3
Number of H-Acceptors: 3
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Hepatitis B virus | Hepatitis B virus | Activity | nan | None | 10.1016/j.bmc.2009.03.003 |
| Homo sapiens | N9 | Activity | nan | None | 10.1016/j.bmcl.2016.12.075 |
| Homo sapiens | N9 | IC50 | 14910.0 | nM | 10.1016/j.bmcl.2016.12.075 |
| Homo sapiens | N9 | Inhibition | nan | % | 10.1016/j.bmcl.2016.12.075 |
| None | ADMET | TC50 | 574.21 | uM | 10.1016/j.bmc.2009.03.003 |