Kopsimaline D
AlkaPlorer ID: AK145123
Synonym: None
IUPAC Name: dimethyl (1S,2R,4S,9R,20S,21R,22R,23S,25R)-21,22,23-trihydroxy-3,14,16-trioxa-6,19-diazaoctacyclo[18.2.2.11,6.02,4.09,20.010,18.013,17.09,25]pentacosa-10(18),11,13(17)-triene-19,21-dicarboxylate
Structure
SMILES: COC(=O)N1C2=C(C=CC3=C2OCO3)[C@@]23CCN4C[C@@H]5O[C@@H]5[C@@]5([C@@H](O)[C@@](O)(C(=O)OC)[C@@]12C[C@@H]5O)[C@H]43
InChI: InChI=1S/C24H26N2O10/c1-32-19(29)24(31)18(28)23-13(27)7-22(24)21(5-6-25(17(21)23)8-12-16(23)36-12)10-3-4-11-15(35-9-34-11)14(10)26(22)20(30)33-2/h3-4,12-13,16-18,27-28,31H,5-9H2,1-2H3/t12-,13-,16-,17+,18+,21+,22-,23+,24+/m0/s1
InChIKey: XMKHYZHGKGQZTD-FFPJCSTLSA-N
Reference
Biologically Active Aspidofractinine Alkaloids from <i>Kopsia singapurensis</i>
PubChem CID: 24770358
LOTUS: LTS0171165
NPASS: NPC477396
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Kopsia singapurensis | Kopsia | Apocynaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 502.4760000000002
TPSA？: 150.76
MolLogP？: -1.1367999999999985
Number of H-Donors: 3
Number of H-Acceptors: 11
RingCount: 9
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | KB | IC50 | 9.2 | ug.mL-1 | 10.1021/np070401t |
| None | NON-PROTEIN TARGET | IC50 | 25.0 | ug.mL-1 | 10.1021/np070401t |