Kopsimaline B
AlkaPlorer ID: AK129631
Synonym: None
IUPAC Name: dimethyl (1R,2R,4S,9R,17S,18R,19R,22R)-14,18,19-trihydroxy-3-oxa-6,16-diazaheptacyclo[15.2.2.11,6.02,4.09,17.010,15.09,22]docosa-10(15),11,13-triene-16,18-dicarboxylate
Structure
SMILES: COC(=O)N1C2=C(C=CC=C2O)[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/C23H26N2O8/c1-31-18(28)23(30)17(27)20-6-7-22(23)21(8-9-24(16(20)21)10-13-15(20)33-13)11-4-3-5-12(26)14(11)25(22)19(29)32-2/h3-5,13,15-17,26-27,30H,6-10H2,1-2H3/t13-,15-,16-,17+,20+,21+,22-,23+/m0/s1
InChIKey: SNYWZYAYAZZSTH-XOVVLEAVSA-N
Reference
Biologically Active Aspidofractinine Alkaloids from <i>Kopsia singapurensis</i>
PubChem CID: 24770293
LOTUS: LTS0130282
NPASS: NPC477394
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Kopsia singapurensis | Kopsia | Apocynaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 458.4670000000002
TPSA？: 132.3
MolLogP？: -0.1306999999999999
Number of H-Donors: 3
Number of H-Acceptors: 9
RingCount: 8
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | KB | IC50 | 13.0 | ug.mL-1 | 10.1021/np070401t |
| None | NON-PROTEIN TARGET | IC50 | 25.0 | ug.mL-1 | 10.1021/np070401t |