Kopsimaline A
AlkaPlorer ID: AK146567
Synonym: None
IUPAC Name: dimethyl (1R,2R,4S,9R,20S,21R,22R,25R)-21,22-dihydroxy-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(CC[C@]12[C@](O)(C(=O)OC)[C@@H]5O)[C@H]43
InChI: InChI=1S/C24H26N2O9/c1-31-19(28)24(30)18(27)21-5-6-23(24)22(7-8-25(17(21)22)9-13-16(21)35-13)11-3-4-12-15(34-10-33-12)14(11)26(23)20(29)32-2/h3-4,13,16-18,27,30H,5-10H2,1-2H3/t13-,16-,17-,18+,21+,22+,23-,24+/m0/s1
InChIKey: QWMLWRHZSYYKIR-JXFMMCSMSA-N
Reference
Biologically Active Aspidofractinine Alkaloids from <i>Kopsia singapurensis</i>
PubChem CID: 24770292
LOTUS: LTS0076913
NPASS: NPC477393
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Kopsia singapurensis | Kopsia | Apocynaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 486.47700000000026
TPSA？: 130.53
MolLogP？: -0.1075999999999995
Number of H-Donors: 2
Number of H-Acceptors: 10
RingCount: 9
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | KB | IC50 | 3900000.0 | nM | 10.1021/np070401t |
| None | NON-PROTEIN TARGET | IC50 | 25.0 | ug.mL-1 | 10.1021/np070401t |