Molecule

Mesembrenone

AlkaPlorer ID: AK045410

Synonym: '', 'Mesembrenone'

IUPAC Name: (3aR,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,7,7a-tetrahydroindol-6-one

SMILES: COC1=CC=C([C@@]23C=CC(=O)C[C@@H]2N(C)CC3)C=C1OC

InChI: InChI=1S/C17H21NO3/c1-18-9-8-17(7-6-13(19)11-16(17)18)12-4-5-14(20-2)15(10-12)21-3/h4-7,10,16H,8-9,11H2,1-3H3/t16-,17-/m0/s1

InChIKey: HDNHBCSWFYFPAN-IRXDYDNUSA-N

PubChem CID: 216272

CAS: 468-54-2

LOTUS: LTS0093755

SuperNatural Ⅲ: SN0122673-05

NPASS: NPC243475

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Mesembryanthemum expansum	Mesembryanthemum	Aizoaceae	Caryophyllales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Lophophora williamsii	Lophophora	Cactaceae	Caryophyllales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Piper trichostachyon	Piper	Piperaceae	Piperales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Gracilaria asiatica	Gracilaria	Gracilariaceae	Gracilariales	Florideophyceae	Rhodophyta	None	Eukaryota
Mesembryanthemum tortuosum	Mesembryanthemum	Aizoaceae	Caryophyllales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Flavobacterium johnsoniae	Flavobacterium	Flavobacteriaceae	Flavobacteriales	Flavobacteriia	Bacteroidota	None	Bacteria

Molecule Weight: 287.359

TPSA？: 38.77

MolLogP？: 2.1747

Number of H-Donors: 0

Number of H-Acceptors: 4

RingCount: 3

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	Phosphodiesterase 4B	IC50	470.0	nM	10.1021/acs.jmedchem.9b02170
Homo sapiens	Serotonin transporter	Ki	27.0	nM	10.1021/acs.jmedchem.9b02170