16-hydroxytabersonine
AlkaPlorer ID: AK003745
Synonym: '', '16-Hydroxytabersonine', '11-Hydroxytabersonine'
IUPAC Name: methyl (1R,12R,19S)-12-ethyl-5-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate
Structure
SMILES: CC[C@]12C=CCN3CC[C@]4(C(=C(C(=O)OC)C1)NC1=C4C=CC(O)=C1)[C@@H]32
InChI: InChI=1S/C21H24N2O3/c1-3-20-7-4-9-23-10-8-21(19(20)23)15-6-5-13(24)11-16(15)22-17(21)14(12-20)18(25)26-2/h4-7,11,19,22,24H,3,8-10,12H2,1-2H3/t19-,20-,21-/m0/s1
InChIKey: FXUFRJQCBVSCRZ-ACRUOGEOSA-N
Reference
Chemical constituents of Melodinus hemsleyanus diels
PubChem CID: 443326
LOTUS: LTS0206376
SuperNatural Ⅲ: SN0098379-01
NPASS: NPC203628
data_source: manually
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Melodinus suaveolens | Melodinus | Apocynaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 352.4340000000001
TPSA？: 61.8
MolLogP？: 2.926800000000001
Number of H-Donors: 2
Number of H-Acceptors: 5
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | IC50 | 17600.0 | nM | 10.1021/np2009169 |
| Homo sapiens | HL-60 | IC50 | 6000.0 | nM | 10.1021/np2009169 |
| Homo sapiens | MCF7 | IC50 | 40000.0 | nM | 10.1021/np2009169 |
| Homo sapiens | SMMC-7721 | IC50 | 15500.0 | nM | 10.1021/np2009169 |
| Homo sapiens | SW480 | IC50 | 40000.0 | nM | 10.1021/np2009169 |