Domesticine
AlkaPlorer ID: AK056056
Synonym: None
IUPAC Name: (12S)-18-methoxy-13-methyl-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaen-19-ol
Structure
SMILES: COC1=CC2=C3C(=C1O)C1=CC4=C(C=C1C[C@@H]3N(C)CC2)OCO4
InChI: InChI=1S/C19H19NO4/c1-20-4-3-10-6-16(22-2)19(21)18-12-8-15-14(23-9-24-15)7-11(12)5-13(20)17(10)18/h6-8,13,21H,3-5,9H2,1-2H3/t13-/m0/s1
InChIKey: ZMNSHBTYBQNBPV-ZDUSSCGKSA-N
Reference
Phytochemical and antiprotozoal activity of Ocotea lancifolia
PubChem CID: 164611
CAS: 476-71-1
LOTUS: LTS0166923
SuperNatural Ⅲ: SN0474453-02
NPASS: NPC199465
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Nandina domestica | Nandina | Berberidaceae | Ranunculales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 325.36400000000015
TPSA？: 51.16000000000001
MolLogP？: 2.881600000000001
Number of H-Donors: 1
Number of H-Acceptors: 5
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Caco-2 | IC50 | 73500.0 | nM | 10.1016/j.bmcl.2011.06.005 |
| Homo sapiens | Caco-2 | Ratio IC50 | 4.0 | None | 10.1016/j.bmcl.2011.06.005 |
| Homo sapiens | HCT-116 | IC50 | 73300.0 | nM | 10.1016/j.bmcl.2011.06.005 |
| Homo sapiens | HCT-116 | Ratio IC50 | 3.0 | None | 10.1016/j.bmcl.2011.06.005 |
| None | ADMET | IC50 | 133500.0 | nM | 10.1016/j.bmcl.2011.06.005 |