Daphniyunnine D
AlkaPlorer ID: AK157965
Synonym: None
IUPAC Name: (1S,2S,3R,5R,6S,10S,16R)-16-hydroxy-2,6-dimethyl-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-13(19)-ene-14,20-dione
Structure
SMILES: C[C@@H]1CN2C[C@H]3CCC4=C5[C@@](O)(CC[C@@]56C(=O)[C@@H]1C[C@@H]2[C@@]36C)CC4=O
InChI: InChI=1S/C21H27NO3/c1-11-9-22-10-12-3-4-13-15(23)8-20(25)5-6-21(17(13)20)18(24)14(11)7-16(22)19(12,21)2/h11-12,14,16,25H,3-10H2,1-2H3/t11-,12-,14-,16-,19-,20-,21+/m1/s1
InChIKey: BASSTWHCAWRGHM-QXLLIFFRSA-N
Reference
Daphniyunnines A−E, Alkaloids from <i>Daphniphyllum yunnanense</i>
PubChem CID: 11709882
LOTUS: LTS0162632
SuperNatural Ⅲ: SN0020499-02
NPASS: NPC96731
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Aralia cordata | Aralia | Araliaceae | Apiales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
| Melilotus officinalis | Melilotus | Fabaceae | Fabales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
| Neocheiropteris palmatopedata | Neocheiropteris | Polypodiaceae | Polypodiales | Polypodiopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 341.45100000000014
TPSA？: 57.61
MolLogP？: 2.1063
Number of H-Donors: 1
Number of H-Acceptors: 4
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | IC50 | 600.0 | nM | 10.1021/np050490e |
| Mus musculus | P388 | IC50 | 3000.0 | nM | 10.1021/np050490e |