N-[(1R,5R,8R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dien-1-yl]-9-hydroxy-3,6-dioxo-2-oxaspiro[4.5]decan-8-yl]acetamide
AlkaPlorer ID: AK053810
Synonym: None
IUPAC Name: N-[(1R,5R,8R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-9-hydroxy-3,6-dioxo-2-oxaspiro[4.5]decan-8-yl]acetamide
Structure
SMILES: CC(C)=CCC/C(C)=C/[C@H]1OC(=O)C[C@]12C[C@H](O)[C@H](N=C(C)O)CC2=O
InChI: InChI=1S/C20H29NO5/c1-12(2)6-5-7-13(3)8-18-20(11-19(25)26-18)10-16(23)15(9-17(20)24)21-14(4)22/h6,8,15-16,18,23H,5,7,9-11H2,1-4H3,(H,21,22)/b13-8+/t15-,16+,18-,20+/m1/s1
InChIKey: IFURIYNUZYASFB-ROJMHPMNSA-N
Reference
Miliusanes, A Class of Cytotoxic Agents from <i>Miliusa sinensis</i>
PubChem CID: 11624740
LOTUS: LTS0203309
SuperNatural Ⅲ: SN0144531-02
NPASS: NPC147707
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Miliusa sinensis | Miliusa | Annonaceae | Magnoliales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 363.4540000000001
TPSA？: 96.19
MolLogP？: 3.049800000000001
Number of H-Donors: 2
Number of H-Acceptors: 5
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Col2 | IC50 | 55000.0 | nM | 10.1021/jm0509492 |
| Homo sapiens | HL-60 | IC50 | 52290.0 | nM | 10.1021/jm0509492 |
| Homo sapiens | KB | IC50 | 55000.0 | nM | 10.1021/jm0509492 |
| Homo sapiens | LNCaP | IC50 | 55000.0 | nM | 10.1021/jm0509492 |
| Homo sapiens | Lu1 | IC50 | 55000.0 | nM | 10.1021/jm0509492 |
| Homo sapiens | MCF7 | IC50 | 55000.0 | nM | 10.1021/jm0509492 |