Trilobine
AlkaPlorer ID: AK020291
Synonym: None
IUPAC Name: (8S,21S)-13,27-dimethoxy-7-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaene
Structure
SMILES: COC1=CC=C2C=C1OC1=CC=C(C=C1)C[C@@H]1NCCC3=CC(OC)=C4OC5=C(C=C6C(=C5)CCN(C)[C@H]6C2)OC4=C31
InChI: InChI=1S/C35H34N2O5/c1-37-13-11-22-17-30-31-19-25(22)27(37)15-21-6-9-28(38-2)29(16-21)40-24-7-4-20(5-8-24)14-26-33-23(10-12-36-26)18-32(39-3)34(41-30)35(33)42-31/h4-9,16-19,26-27,36H,10-15H2,1-3H3/t26-,27-/m0/s1
InChIKey: XZAXGQMTBGFTFE-SVBPBHIXSA-N
Reference
Multidrug-Resistance Modulators from <i>Stephania </i><i>japonica</i>
PubChem CID: 169007
CAS: 6138-73-4
LOTUS: LTS0036802
SuperNatural Ⅲ: SN0443876-03
NPASS: NPC239584
Source
Properties Information
Molecule Weight: 562.6660000000003
TPSA？: 61.42
MolLogP？: 6.908700000000007
Number of H-Donors: 1
Number of H-Acceptors: 7
RingCount: 9
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | KB | ED50 | 8300.0 | nM | 10.1021/np980144f |
| Plasmodium falciparum | Plasmodium falciparum | IC50 | 169.0 | nM | 10.1021/np980144f |
| Plasmodium falciparum | Plasmodium falciparum | IC50 | 451.0 | nM | 10.1021/np980144f |
| None | NON-PROTEIN TARGET | Activity | 0.05 | None | 10.1021/np9702042 |
| None | NON-PROTEIN TARGET | Activity | 0.1 | None | 10.1021/np9702042 |
| None | NON-PROTEIN TARGET | Activity | 0.13 | None | 10.1021/np9702042 |
| None | NON-PROTEIN TARGET | Activity | 0.17 | None | 10.1021/np9702042 |
| None | NON-PROTEIN TARGET | ED50 | 1.0 | ug ml-1 | 10.1021/np9702042 |
| None | Unchecked | Activity | 1.0 | None | 10.1021/np9702042 |
| None | Unchecked | Activity | 1.5 | None | 10.1021/np9702042 |
| None | Unchecked | Activity | 2.0 | None | 10.1021/np9702042 |
| None | Unchecked | Selectivity Index | 19.0 | None | 10.1021/np980144f |
| None | Unchecked | Selectivity Index | 49.0 | None | 10.1021/np980144f |