Molecule

Neferine

AlkaPlorer ID: AK026570

Synonym: None

IUPAC Name: 4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[[(1R)-6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]phenol

Structure

SMILES: COC1=CC=C(C[C@@H]2C3=CC(OC4=CC(C[C@@H]5C6=CC(OC)=C(OC)C=C6CCN5C)=CC=C4O)=C(OC)C=C3CCN2C)C=C1

InChI: InChI=1S/C38H44N2O6/c1-39-15-14-27-21-36(44-5)38(23-30(27)31(39)17-24-7-10-28(42-3)11-8-24)46-34-19-25(9-12-33(34)41)18-32-29-22-37(45-6)35(43-4)20-26(29)13-16-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3/t31-,32-/m1/s1

InChIKey: MIBATSHDJRIUJK-ROJLCIKYSA-N

Reference

Bisbenzylisoquinoline Alkaloids from Nelumbo nucifera

PubChem CID: 159654

LOTUS: LTS0084841

SuperNatural Ⅲ: SN0226238-03

NPASS: NPC250846

data_source: manually

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Nelumbo nucifera	Nelumbo	Nelumbonaceae	Proteales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Rubia cordifolia	Rubia	Rubiaceae	Gentianales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 624.7780000000001

TPSA？: 72.86

MolLogP？: 6.762300000000009

Number of H-Donors: 1

Number of H-Acceptors: 8

RingCount: 6

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	ECa-109 cell line	FC	1.8	None	10.1021/acs.jmedchem.2c02061
Homo sapiens	ECa-109 cell line	IC50	3794.0	nM	10.1021/acs.jmedchem.2c02061
None	Unchecked	Inhibition	63.6	%	10.1021/np50075a001