Adouetine X
AlkaPlorer ID: AK040725
Synonym: '', 'Adouetine X'
IUPAC Name: (2S)-N-[(3S,4S,7S,10Z)-7-[(2S)-butan-2-yl]-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(dimethylamino)-4-methylpentanamide
Structure
SMILES: CC[C@H](C)[C@@H]1N=C(O)[C@@H](N=C(O)[C@H](CC(C)C)N(C)C)[C@H](C(C)C)OC2=CC=C(/C=C\N=C1O)C=C2
InChI: InChI=1S/C28H44N4O4/c1-9-19(6)23-27(34)29-15-14-20-10-12-21(13-11-20)36-25(18(4)5)24(28(35)30-23)31-26(33)22(32(7)8)16-17(2)3/h10-15,17-19,22-25H,9,16H2,1-8H3,(H,29,34)(H,30,35)(H,31,33)/b15-14-/t19-,22-,23-,24-,25-/m0/s1
InChIKey: OMVRKRVDDRUXPW-RJJCKBEYSA-N
Reference
Constituents of the roots of Melochia chamaedrys
PubChem CID: 5281577
CAS: 19542-37-1
LOTUS: LTS0000512
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Melochia chamaedrys | Melochia | Malvaceae | Malvales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 500.6840000000002
TPSA？: 110.24
MolLogP？: 5.703400000000007
Number of H-Donors: 3
Number of H-Acceptors: 5
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Mus musculus | Mus musculus | Activity | -0.2 | degrees C | 10.1021/np800377y |
| Mus musculus | Mus musculus | Activity | -0.08 | degrees C | 10.1021/np800377y |
| Mus musculus | Mus musculus | Activity | 4.5 | None | 10.1021/np800377y |
| Mus musculus | Mus musculus | Activity | 6.0 | None | 10.1021/np800377y |
| Mus musculus | Mus musculus | Activity | 18.17 | None | 10.1021/np800377y |
| Mus musculus | Mus musculus | Activity | 31.3 | None | 10.1021/np800377y |
| Mus musculus | Mus musculus | Activity | 39.8 | None | 10.1021/np800377y |
| Mus musculus | Mus musculus | Activity | 70.0 | % | 10.1021/np800377y |
| Mus musculus | Mus musculus | Activity | 106.7 | None | 10.1021/np800377y |
| Mus musculus | Mus musculus | Activity | nan | None | 10.1021/np800377y |
| Mus musculus | Mus musculus | ID50 | 2.47 | nmol | 10.1021/np800377y |
| None | Unchecked | Inhibition | 30.0 | % | 10.1021/np800377y |
| None | Unchecked | Inhibition | 68.5 | % | 10.1021/np800377y |
| None | Unchecked | Inhibition | 91.8 | % | 10.1021/np800377y |
| None | Unchecked | Inhibition | nan | % | 10.1021/np800377y |