Waltherione C
AlkaPlorer ID: AK000588
Synonym: None
IUPAC Name: (1S,12S)-5-methoxy-6-methyl-12-phenyl-16-oxa-7-azatetracyclo[10.3.1.02,11.03,8]hexadeca-2(11),3(8),5,9-tetraen-4-one
Structure
SMILES: CC1=C(C(=O)C2=C(N1)C=CC3=C2[C@@H]4CCC[C@]3(O4)C5=CC=CC=C5)OC
InChI: InChI=1S/C22H21NO3/c1-13-21(25-2)20(24)19-16(23-13)11-10-15-18(19)17-9-6-12-22(15,26-17)14-7-4-3-5-8-14/h3-5,7-8,10-11,17H,6,9,12H2,1-2H3,(H,23,24)/t17-,22-/m0/s1
InChIKey: PKYCMYNWURXMPV-JTSKRJEESA-N
Reference
PubChem CID: 76317432
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Waltheria indica | Waltheria | Malvaceae | Malvales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 347.414
TPSA？: 51.32000000000001
MolLogP？: 4.3439200000000024
Number of H-Donors: 1
Number of H-Acceptors: 3
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | Human immunodeficiency virus 1 | EC50 | 840.0 | nM | 10.1021/np400847t |
| Human immunodeficiency virus 1 | Human immunodeficiency virus 1 | Inhibition | 50.0 | % | 10.1021/np400847t |
| Mus musculus | RAW264.7 | Activity | 100.0 | % | 10.1021/acs.jnatprod.2c00861 |
| Mus musculus | RAW264.7 | IC50 | 35700.0 | nM | 10.1021/acs.jnatprod.2c00861 |
| Mus musculus | RAW264.7 | Inhibition | 58.7 | % | 10.1021/acs.jnatprod.2c00861 |
| None | ADMET | LC50 | 11000.0 | nM | 10.1021/np400847t |
| None | ADMET | TI | 13.0 | None | 10.1021/np400847t |
| None | Unchecked | Activity | 89.0 | % | 10.1021/acs.jnatprod.2c00861 |
| None | Unchecked | IC50 | 7100.0 | nM | 10.1021/acs.jnatprod.2c00861 |
| None | Unchecked | Inhibition | 78.0 | % | 10.1021/acs.jnatprod.2c00861 |