Molecule

None

AlkaPlorer ID: AK323333

Synonym: None

IUPAC Name: (12S,13S)-16,17-dimethoxy-11-methyl-11-oxido-3,5-dioxa-11-azoniapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-13-ol

Structure

SMILES: COC1=C(OC)C=C2C(=C1)C1=C3OCOC3=CC3=C1[C@@H]([C@H]2O)[N+](C)([O-])CC3

InChI: InChI=1S/C20H21NO6/c1-21(23)5-4-10-6-15-20(27-9-26-15)17-11-7-13(24-2)14(25-3)8-12(11)19(22)18(21)16(10)17/h6-8,18-19,22H,4-5,9H2,1-3H3/t18-,19-,21?/m0/s1

InChIKey: XKKFNYKNDDHAQC-CHEUHSMRSA-N

Reference

Approach to the study of <i>C</i>‐glycosyl flavones acylated with aliphatic and aromatic acids from <i>Spergularia rubra</i> by high‐performance liquid chromatography‐photodiode array detection/electrospray ionization multi‐stage mass spectrometry

PubChem CID: 45102749

NPASS: NPC481951

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Duguetia surinamensis	Duguetia	Annonaceae	Magnoliales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 371.38900000000007

TPSA？: 80.21000000000001

MolLogP？: 2.6881000000000004

Number of H-Donors: 1

Number of H-Acceptors: 6

RingCount: 5

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	HCT-116	IC50	9200.0	nM	10.1021/acs.jnatprod.9b00287
Homo sapiens	HCT-8	IC50	1900.0	nM	10.1021/acs.jnatprod.9b00287
Homo sapiens	HepG2	IC50	10000.0	nM	10.1021/acs.jnatprod.9b00287
Homo sapiens	HL-60	IC50	9600.0	nM	10.1021/acs.jnatprod.9b00287
Homo sapiens	MCF7	IC50	10000.0	nM	10.1021/acs.jnatprod.9b00287
Homo sapiens	MDA-MB-435	IC50	7300.0	nM	10.1021/acs.jnatprod.9b00287
Homo sapiens	MRC5	IC50	10000.0	nM	10.1021/acs.jnatprod.9b00287
Homo sapiens	SF-295	IC50	1600.0	nM	10.1021/acs.jnatprod.9b00287