Thalifaberine
AlkaPlorer ID: AK117897
Synonym: None
IUPAC Name: (6aS)-8-[4-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-1,2,3,9,10-pentamethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
Structure
SMILES: COC1=CC2=C(C=C1OC)[C@H](CC1=CC=C(OC3=C4C[C@H]5C6=C(C4=CC(OC)=C3OC)C(OC)=C(OC)C(OC)=C6CCN5C)C=C1)N(C)CC2
InChI: InChI=1S/C41H48N2O8/c1-42-16-14-24-19-32(44-3)33(45-4)21-27(24)30(42)18-23-10-12-25(13-11-23)51-38-29-20-31-35-26(15-17-43(31)2)37(47-6)41(50-9)40(49-8)36(35)28(29)22-34(46-5)39(38)48-7/h10-13,19,21-22,30-31H,14-18,20H2,1-9H3/t30-,31-/m0/s1
InChIKey: RRKYSGHTIGWTJQ-CONSDPRKSA-N
Reference
PubChem CID: 159246
CAS: 88313-32-0
LOTUS: LTS0184931
SuperNatural Ⅲ: SN0333260-03
NPASS: NPC302275
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Thalictrum cultratum | Thalictrum | Ranunculaceae | Ranunculales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 696.8409999999999
TPSA？: 80.32000000000001
MolLogP？: 7.062900000000009
Number of H-Donors: 0
Number of H-Acceptors: 10
RingCount: 7
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A-431 | ED50 | 4.9 | ug ml-1 | 10.1021/np50112a013 |
| Homo sapiens | Col2 | ED50 | 1.6 | ug ml-1 | 10.1021/np50112a013 |
| Homo sapiens | HL-60 | IC50 | 1580.0 | nM | 10.1021/acs.jnatprod.7b00387 |
| Homo sapiens | HT-1080 | ED50 | 2.6 | ug ml-1 | 10.1021/np50112a013 |
| Homo sapiens | KB | ED50 | 15.5 | ug ml-1 | 10.1021/np50112a013 |
| Homo sapiens | LNCaP | ED50 | 5.7 | ug ml-1 | 10.1021/np50112a013 |
| Homo sapiens | Lu1 | ED50 | 16.3 | ug ml-1 | 10.1021/np50112a013 |
| Homo sapiens | PC-3 | IC50 | 7270.0 | nM | 10.1021/acs.jnatprod.7b00387 |
| Homo sapiens | ZR-75-1 | ED50 | 3.7 | ug ml-1 | 10.1021/np50112a013 |
| Human immunodeficiency virus 1 | Human immunodeficiency virus type 1 reverse transcriptase | Activity | nan | None | 10.1021/np50112a013 |
| Mus musculus | P388 | ED50 | 1.3 | ug ml-1 | 10.1021/np50112a013 |
| Plasmodium falciparum | Plasmodium falciparum | ED50 | 441.0 | ng/ml | 10.1021/np50112a013 |
| Plasmodium falciparum | Plasmodium falciparum | ED50 | 5090.0 | ng/ml | 10.1021/np50112a013 |
| None | NON-PROTEIN TARGET | ED50 | 1.2 | ug ml-1 | 10.1021/np50112a013 |
| None | NON-PROTEIN TARGET | ED50 | 4.1 | ug ml-1 | 10.1021/np50112a013 |
| None | NON-PROTEIN TARGET | ED50 | 4.6 | ug ml-1 | 10.1021/np50112a013 |
| None | NON-PROTEIN TARGET | ED50 | 5.4 | ug ml-1 | 10.1021/np50112a013 |
| None | Unchecked | Selectivity Index | 3.0 | None | 10.1021/np50112a013 |
| None | Unchecked | Selectivity Index | 35.0 | None | 10.1021/np50112a013 |