O,N-Dimethylapateline
AlkaPlorer ID: AK018333
Synonym: '', 'Homotrilobin', '(+)-Isotrilobine', 'N,O-Dimethylcocsoline', 'Homotrilobine', 'Isotrilobin'
IUPAC Name: (8R,21S)-13,27-dimethoxy-7,22-dimethyl-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]1C3=C4OC5=C(C=C6CCN(C)[C@H](C2)C6=C5)OC4=C(OC)C=C3CCN1C
InChI: InChI=1S/C36H36N2O5/c1-37-13-11-23-18-31-32-20-26(23)27(37)16-22-7-10-29(39-3)30(17-22)41-25-8-5-21(6-9-25)15-28-34-24(12-14-38(28)2)19-33(40-4)35(42-31)36(34)43-32/h5-10,17-20,27-28H,11-16H2,1-4H3/t27-,28+/m1/s1
InChIKey: SVMNNRZZJAFEJM-IZLXSDGUSA-N
Reference
Cytotoxic and Antimalarial Bisbenzylisoquinolme Alkaloids from Stephania erecta
PubChem CID: 10257561
LOTUS: LTS0137311
SuperNatural Ⅲ: SN0356446-01
NPASS: NPC12424
Source
Properties Information
Molecule Weight: 576.6930000000002
TPSA？: 52.63
MolLogP？: 7.250900000000007
Number of H-Donors: 0
Number of H-Acceptors: 7
RingCount: 9
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A-431 | ED50 | 2.6 | ug ml-1 | 10.1021/np50091a005 |
| Homo sapiens | HT-1080 | ED50 | 2.2 | ug ml-1 | 10.1021/np50091a005 |
| Homo sapiens | KB | ED50 | 4.8 | ug ml-1 | 10.1021/np50091a005 |
| Homo sapiens | LNCaP | ED50 | 2.1 | ug ml-1 | 10.1021/np50091a005 |
| Homo sapiens | SK-MEL-2 | ED50 | 8.7 | ug ml-1 | 10.1021/np50091a005 |
| Homo sapiens | ZR-75-1 | ED50 | 1.2 | ug ml-1 | 10.1021/np50091a005 |
| Mus musculus | P388 | ED50 | 5.6 | ug ml-1 | 10.1021/np50091a005 |
| Plasmodium falciparum | Plasmodium falciparum | ED50 | 97.4 | ng/ml | 10.1021/np50091a005 |
| Plasmodium falciparum | Plasmodium falciparum | ED50 | 255.7 | ng/ml | 10.1021/np50091a005 |
| None | ADMET | ED50 | 0.4 | ug ml-1 | 10.1021/np50091a005 |
| None | ADMET | ED50 | 2.3 | ug ml-1 | 10.1021/np50091a005 |
| None | ADMET | ED50 | 3.6 | ug ml-1 | 10.1021/np50091a005 |
| None | ADMET | ED50 | 7.7 | ug ml-1 | 10.1021/np50091a005 |
| None | ADMET | Ratio ED50 | 10.0 | None | 10.1021/np50091a005 |
| None | Unchecked | Ratio ED50 | 2.0 | None | 10.1021/np50091a005 |
| None | Unchecked | Ratio ED50 | 4.0 | None | 10.1021/np50091a005 |
| None | Unchecked | Ratio ED50 | 5.0 | None | 10.1021/np50091a005 |
| None | Unchecked | Ratio ED50 | 8.0 | None | 10.1021/np50091a005 |
| None | Unchecked | Ratio ED50 | 9.0 | None | 10.1021/np50091a005 |
| None | Unchecked | Ratio ED50 | 10.0 | None | 10.1021/np50091a005 |
| None | Unchecked | Ratio ED50 | 12.0 | None | 10.1021/np50091a005 |
| None | Unchecked | Ratio ED50 | 14.0 | None | 10.1021/np50091a005 |
| None | Unchecked | Ratio ED50 | 19.0 | None | 10.1021/np50091a005 |
| None | Unchecked | Ratio ED50 | 22.0 | None | 10.1021/np50091a005 |
| None | Unchecked | Ratio ED50 | 23.0 | None | 10.1021/np50091a005 |
| None | Unchecked | Ratio ED50 | 24.0 | None | 10.1021/np50091a005 |
| None | Unchecked | Ratio ED50 | 27.0 | None | 10.1021/np50091a005 |
| None | Unchecked | Ratio ED50 | 30.0 | None | 10.1021/np50091a005 |
| None | Unchecked | Ratio ED50 | 34.0 | None | 10.1021/np50091a005 |
| None | Unchecked | Ratio ED50 | 37.0 | None | 10.1021/np50091a005 |
| None | Unchecked | Ratio ED50 | 49.0 | None | 10.1021/np50091a005 |
| None | Unchecked | Ratio ED50 | 57.0 | None | 10.1021/np50091a005 |
| None | Unchecked | Ratio ED50 | 79.0 | None | 10.1021/np50091a005 |
| None | Unchecked | Ratio ED50 | 89.0 | None | 10.1021/np50091a005 |