Jerantinine A
AlkaPlorer ID: AK033532
Synonym: None
IUPAC Name: methyl (1R,12R,19S)-12-ethyl-4-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate
Structure
SMILES: CC[C@]12C=CCN3CC[C@]4(C(=C(C(=O)OC)C1)NC1=CC(OC)=C(O)C=C14)[C@@H]32
InChI: InChI=1S/C22H26N2O4/c1-4-21-6-5-8-24-9-7-22(20(21)24)14-10-16(25)17(27-2)11-15(14)23-18(22)13(12-21)19(26)28-3/h5-6,10-11,20,23,25H,4,7-9,12H2,1-3H3/t20-,21-,22-/m0/s1
InChIKey: QRYQVCQRVMGDEO-FKBYEOEOSA-N
Reference
Jerantinines A−G, Cytotoxic <i>Aspidosperma</i> Alkaloids from <i>Tabernaemontana corymbosa</i>
PubChem CID: 25112179
LOTUS: LTS0014298
SuperNatural Ⅲ: SN0313586-01
NPASS: NPC119722
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Tabernaemontana corymbosa | Tabernaemontana | Apocynaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 382.46000000000015
TPSA？: 71.03
MolLogP？: 2.9354000000000013
Number of H-Donors: 2
Number of H-Acceptors: 6
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | MCF-10A | IC50 | 960.0 | nM | 10.1039/d3md00049d |
| Homo sapiens | MCF7 | IC50 | 720.0 | nM | 10.1039/d3md00049d |
| Homo sapiens | MDA-MB-231 | Activity | nan | None | 10.1039/d3md00049d |
| Homo sapiens | MDA-MB-231 | IC50 | 1920.0 | nM | 10.1039/d3md00049d |
| Homo sapiens | MDA-MB-468 | IC50 | 720.0 | nM | 10.1039/d3md00049d |
| Homo sapiens | T47D | IC50 | 720.0 | nM | 10.1039/d3md00049d |
| None | NON-PROTEIN TARGET | IC50 | 1730.0 | nM | 10.1021/np800435c |
| None | NON-PROTEIN TARGET | IC50 | 1990.0 | nM | 10.1021/np800435c |
| None | Unchecked | Activity | 90.0 | % | 10.1039/d3md00049d |
| None | Unchecked | Activity | nan | None | 10.1039/d3md00049d |
| None | Unchecked | FC | 10.0 | None | 10.1039/d3md00049d |