Imerubrine
AlkaPlorer ID: AK031811
Synonym: None
IUPAC Name: 6,7,8-trimethoxy-2-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ol
Structure
SMILES: COC1=C(OC)C2=CC=NC3=C2C(=C1OC)C1=CC=C(O)C=C13
InChI: InChI=1S/C18H15NO4/c1-21-16-11-6-7-19-15-12-8-9(20)4-5-10(12)14(13(11)15)17(22-2)18(16)23-3/h4-8,20H,1-3H3
InChIKey: NEVBZBLAKXUEPJ-UHFFFAOYSA-N
Reference
The Alkaloids of Telitoxicum peruvianum
PubChem CID: 135778936
CAS: 58189-34-7
LOTUS: LTS0011167
SuperNatural Ⅲ: SN0243543
COCONUT: CNP0265814
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Cissampelos pareira | Cissampelos | Menispermaceae | Ranunculales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 309.321
TPSA？: 60.81
MolLogP？: 3.6136000000000017
Number of H-Donors: 1
Number of H-Acceptors: 5
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Hepatitis B virus | Hepatitis B virus | IC50 | 930000.0 | nM | 10.1021/np070479+ |
| Hepatitis B virus | Hepatitis B virus | IC50 | 3880000.0 | nM | 10.1021/np070479+ |
| Homo sapiens | C8166 | CC50 | 493000.0 | nM | 10.1021/np070479+ |
| Human immunodeficiency virus 1 | Human immunodeficiency virus 1 | EC50 | 10900.0 | nM | 10.1021/np070479+ |
| Mus musculus | P388 | IC50 | 1.2 | ug.mL-1 | 10.1016/0960-894X(95)00068-5 |
| None | ADMET | CC50 | 3880000.0 | nM | 10.1021/np070479+ |
| None | Unchecked | Ratio CC50/EC50 | 45.74 | None | 10.1021/np070479+ |
| None | Unchecked | Ratio CC50/IC50 | 4.17 | None | 10.1021/np070479+ |