Molecule

Pyrifolidine; (-)-form, O12-De-Me

AlkaPlorer ID: AK311911

Synonym: Aspidocarpine

IUPAC Name: 1-(12-ethyl-6-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl)ethanone

Structure

SMILES: CCC12CCCN3CCC4(C5=CC=C(OC)C(O)=C5N(C(C)=O)C4CC1)C32

InChI: InChI=1S/C22H30N2O3/c1-4-21-9-5-12-23-13-11-22(20(21)23)15-6-7-16(27-3)19(26)18(15)24(14(2)25)17(22)8-10-21/h6-7,17,20,26H,4-5,8-13H2,1-3H3

InChIKey: CITPXCNSMZMNIW-UHFFFAOYSA-N

Reference

Aspidosperma de Guyane: Alcaloïdes de Aspidosperma marcgravianum

PubChem CID: 632854

CAS: 466-45-5

LOTUS: LTS0011181

COCONUT: CNP0275475.4

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Geissospermum argenteum	Geissospermum	Apocynaceae	Gentianales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
None	Aspidosperma	Apocynaceae	Gentianales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Aspidosperma album	Aspidosperma	Apocynaceae	Gentianales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Aspidosperma marcgravianum	Aspidosperma	Apocynaceae	Gentianales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
None	Aspidosperma	Apocynaceae	Gentianales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 370.49300000000017

TPSA？: 53.010000000000005

MolLogP？: 3.432000000000002

Number of H-Donors: 1

Number of H-Acceptors: 4

RingCount: 5

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	Cytochrome P450 3A4	Potency	15848.9	nM	None
Homo sapiens	Menin/Histone-lysine N-methyltransferase MLL	Potency	39810.7	nM	None
Mus musculus	Nuclear receptor ROR-gamma	Potency	14125.4	nM	None