Dioncopeltine A
AlkaPlorer ID: AK000101
Synonym: None
IUPAC Name: (1R,3R)-7-[5-hydroxy-2-(hydroxymethyl)-4-methoxynaphthalen-1-yl]-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol
Structure
SMILES: COC1=CC(CO)=C(C2=CC=C3C[C@@H](C)N[C@H](C)C3=C2O)C2=CC=CC(O)=C12
InChI: InChI=1S/C23H25NO4/c1-12-9-14-7-8-17(23(27)20(14)13(2)24-12)21-15(11-25)10-19(28-3)22-16(21)5-4-6-18(22)26/h4-8,10,12-13,24-27H,9,11H2,1-3H3/t12-,13-/m1/s1
InChIKey: ZQSUAGVTKAZDJV-CHWSQXEVSA-N
Reference
PubChem CID: 185971
CAS: 60158-81-8
LOTUS: LTS0006062
SuperNatural Ⅲ: SN0477750-03
NPASS: NPC195392
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Triphyophyllum peltatum | Triphyophyllum | Dioncophyllaceae | Caryophyllales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 379.4560000000001
TPSA？: 81.95
MolLogP？: 4.014100000000004
Number of H-Donors: 4
Number of H-Acceptors: 5
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Leishmania major | Leishmania major | IC50 | 100000.0 | nM | 10.1128/aac.00936-06 |
| Mus musculus | Mus musculus | IC50 | 100000.0 | nM | 10.1128/aac.00936-06 |
| None | ADMET | Ratio IC50 | nan | None | 10.1128/aac.00936-06 |