(12-ethenyl-4-{1-[10-(hydroxymethyl)-8,14-diazapentacyclo[9.5.2.0¹,?.0²,?.0¹?,¹?]octadeca-2,4,6,12-tetraen-12-yl]ethyl}-8,14-diazapentacyclo[9.5.2.0¹,?.0²,?.0¹?,¹?]octadeca-2,4,6-trien-10-yl)methanol
AlkaPlorer ID: AK152268
Synonym: None
IUPAC Name: [(1R,9R,10S,11R,17R)-12-ethenyl-4-[1-[(1S,9S,10S,11R,17S)-10-(hydroxymethyl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,12-tetraen-12-yl]ethyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-10-yl]methanol
Structure
SMILES: C=CC1CN2CC[C@@]34C5=CC(C(C)C6=CN7CC[C@]89C%10=CC=CC=C%10N[C@H]8[C@@H](CO)[C@H]6C[C@H]79)=CC=C5N[C@@H]3[C@@H](CO)[C@@H]1C[C@@H]24
InChI: InChI=1S/C38H46N4O2/c1-3-22-17-41-12-11-38-30-14-23(8-9-32(30)40-35(38)27(19-43)24(22)15-33(38)41)21(2)26-18-42-13-10-37-29-6-4-5-7-31(29)39-36(37)28(20-44)25(26)16-34(37)42/h3-9,14,18,21-22,24-25,27-28,33-36,39-40,43-44H,1,10-13,15-17,19-20H2,2H3/t21?,22?,24-,25+,27+,28+,33-,34+,35-,36+,37-,38+/m1/s1
InChIKey: HGFWIBWREQOSGO-OUUFCKQJSA-N
Reference
Alkaloids from root bark of Strychnos panganensis
PubChem CID: 44559876
LOTUS: LTS0009934
NPASS: NPC475097
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Strychnos panganensis | Strychnos | Loganiaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 590.8120000000001
TPSA？: 71.0
MolLogP？: 4.672800000000005
Number of H-Donors: 4
Number of H-Acceptors: 6
RingCount: 10
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Plasmodium falciparum | Plasmodium falciparum | IC50 | 10400.0 | nM | 10.1021/np020070e |
| Plasmodium falciparum | Plasmodium falciparum | IC50 | 12900.0 | nM | 10.1021/np020070e |
| Plasmodium falciparum | Plasmodium falciparum | IC50 | 13500.0 | nM | 10.1021/np020070e |
| Plasmodium falciparum | Plasmodium falciparum | IC50 | 14900.0 | nM | 10.1021/np020070e |
| Plasmodium falciparum | Plasmodium falciparum | IC50 | 17000.0 | nM | 10.1021/np020070e |
| Plasmodium falciparum | Plasmodium falciparum | IC50 | 17400.0 | nM | 10.1021/np020070e |
| Plasmodium falciparum | Plasmodium falciparum | IC90 | 26100.0 | nM | 10.1021/np020070e |
| Plasmodium falciparum | Plasmodium falciparum | IC90 | 34800.0 | nM | 10.1021/np020070e |
| Plasmodium falciparum | Plasmodium falciparum | IC90 | 43700.0 | nM | 10.1021/np020070e |
| Plasmodium falciparum | Plasmodium falciparum | IC90 | 68200.0 | nM | 10.1021/np020070e |
| Plasmodium falciparum | Plasmodium falciparum | IC90 | 78700.0 | nM | 10.1021/np020070e |
| Plasmodium falciparum | Plasmodium falciparum | IC90 | 85800.0 | nM | 10.1021/np020070e |