(+)-12-O-Methyltricordatine
AlkaPlorer ID: AK056910
Synonym: ''
IUPAC Name: (8S,21S)-13-methoxy-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-dodecaen-27-ol
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(O)C=C3CCN1C
InChI: InChI=1S/C35H34N2O5/c1-36-12-10-22-18-31-32-19-25(22)26(36)15-21-6-9-29(39-3)30(16-21)40-24-7-4-20(5-8-24)14-27-33-23(11-13-37(27)2)17-28(38)34(41-31)35(33)42-32/h4-9,16-19,26-27,38H,10-15H2,1-3H3/t26-,27-/m0/s1
InChIKey: DMJTVGRMFGITRL-SVBPBHIXSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Pachygone dasycarpa | Pachygone | Menispermaceae | Ranunculales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 562.6660000000002
TPSA？: 63.63
MolLogP？: 6.947900000000007
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 | 6000.0 | nM | 10.1021/np980144f |
| Homo sapiens | KB | IC50 | 3.4 | ug.mL-1 | 10.1021/np960568e |
| Plasmodium falciparum | Plasmodium falciparum | IC50 | 0.0171 | ug.mL-1 | 10.1021/np960568e |
| Plasmodium falciparum | Plasmodium falciparum | IC50 | 0.063 | ug.mL-1 | 10.1021/np960568e |
| Plasmodium falciparum | Plasmodium falciparum | IC50 | 30.0 | nM | 10.1021/np980144f |
| Plasmodium falciparum | Plasmodium falciparum | IC50 | 112.0 | nM | 10.1021/np980144f |
| None | Unchecked | Selectivity Index | 54.0 | None | 10.1021/np980144f |
| None | Unchecked | Selectivity Index | 200.0 | None | 10.1021/np980144f |