Scholaricine
AlkaPlorer ID: AK035049
Synonym: None
IUPAC Name: methyl (1R,11S,12S,17S)-6-hydroxy-12-[(1S)-1-hydroxyethyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate
Structure
SMILES: COC(=O)C1=C2NC3=C(C=CC=C3O)[C@@]23CCN2C[C@@H]([C@H](C)O)[C@@H]1C[C@H]23
InChI: InChI=1S/C20H24N2O4/c1-10(23)12-9-22-7-6-20-13-4-3-5-14(24)17(13)21-18(20)16(19(25)26-2)11(12)8-15(20)22/h3-5,10-12,15,21,23-24H,6-9H2,1-2H3/t10-,11-,12-,15-,20+/m0/s1
InChIKey: GNCUCBQZLQLSOF-IGWMUPSQSA-N
Reference
Alstonic acids A and B, unusual 2,3-secofernane triterpenoids from Alstonia scholaris
PubChem CID: 50900051
LOTUS: LTS0118187
SuperNatural Ⅲ: SN0110141-04
NPASS: NPC1464
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Alstonia scholaris | Alstonia | Apocynaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
| None | Alstonia | Apocynaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
| None | Alstonia | Apocynaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 356.42200000000014
TPSA？: 82.03
MolLogP？: 1.5873999999999997
Number of H-Donors: 3
Number of H-Acceptors: 6
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Cyclooxygenase-2 | Inhibition | 92.0 | % | 10.1016/j.ejmech.2021.113165 |
| Mus musculus | Mus musculus | Inhibition | 42.0 | % | 10.1016/j.ejmech.2021.113165 |
| None | NON-PROTEIN TARGET | IC50 | 1.15 | ug.mL-1 | 10.1021/np100552b |
| None | NON-PROTEIN TARGET | IC50 | 13.35 | ug.mL-1 | 10.1021/np100552b |
| None | NON-PROTEIN TARGET | IC50 | 25.0 | ug.mL-1 | 10.1021/np100552b |