Ocoteine; (S)-form, 6a,7-Didehydro
AlkaPlorer ID: AK243581
Synonym: Dehydroocoteine, Dehydrothalicmine, Didehydroocoteine
IUPAC Name: 7,16,17-trimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(19),2(6),7,12(20),13,15,17-heptaene
Structure
SMILES: COC1=CC2=CC3=C4C(=C(OC)C5=C(OCO5)C4=C2C=C1OC)CCN3C
InChI: InChI=1S/C21H21NO5/c1-22-6-5-12-17-14(22)7-11-8-15(23-2)16(24-3)9-13(11)18(17)20-21(19(12)25-4)27-10-26-20/h7-9H,5-6,10H2,1-4H3
InChIKey: NKLJXRAXPUMTJG-UHFFFAOYSA-N
Reference
Alkaloids of Jordanian Thalictrum isopyroides
PubChem CID: 21769946
LOTUS: LTS0065969
SuperNatural Ⅲ: SN0248003
COCONUT: CNP0159062
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Ocotea puberula | Ocotea | Lauraceae | Laurales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
| None | Nectandra | Lauraceae | Laurales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 367.4010000000001
TPSA？: 49.39000000000001
MolLogP？: 3.7398000000000033
Number of H-Donors: 0
Number of H-Acceptors: 6
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Entamoeba histolytica | Entamoeba histolytica | IC50 | 49.91 | ug.mL-1 | 10.1007/s00044-011-9767-1 |
| Entamoeba histolytica | Entamoeba histolytica | IC50 | 136000.0 | nM | 10.1021/np000144r |
| Homo sapiens | KB | IC50 | 341000.0 | nM | 10.1021/np000144r |
| Plasmodium falciparum | Plasmodium falciparum | IC50 | 5780.0 | nM | 10.1021/np000144r |