Molecule

Pubescine

AlkaPlorer ID: AK000896

Synonym: 'Reserpinine (C22 alkaloid)', 'RESERPININE', 'Pubescine', 'Raubasinin', 'Oxayohimban-16-carboxylic acid, 16,17-didehydro-11-methoxy-19-methyl-, methyl ester, (19.alpha.,20.alpha.)-', 'Reserpinine', 'Raubasinine', 'MLSMR', 'MLS002638438', 'Reserpinin', 'SMR001547918'

IUPAC Name: methyl (1S,15S,16S,20S)-6-methoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,18-pentaene-19-carboxylate

Structure

SMILES: COC(=O)C1=CO[C@@H](C)[C@@H]2CN3CCC4=C(NC5=CC(OC)=CC=C45)[C@@H]3C[C@H]12

InChI: InChI=1S/C22H26N2O4/c1-12-17-10-24-7-6-15-14-5-4-13(26-2)8-19(14)23-21(15)20(24)9-16(17)18(11-28-12)22(25)27-3/h4-5,8,11-12,16-17,20,23H,6-7,9-10H2,1-3H3/t12-,16-,17-,20-/m0/s1

InChIKey: KXEMQEGRZWUKJS-RURTYGRKSA-N

Reference

Alkaloids of the roots of Vinca major introduced into Georgia

PubChem CID: 72313

LOTUS: LTS0071273

NPASS: NPC21638

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Drymonia macrophylla	Drymonia	Gesneriaceae	Lamiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Ruta oreojasme	Ruta	Rutaceae	Sapindales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Ostrinia nubilalis	Ostrinia	Crambidae	Lepidoptera	Insecta	Arthropoda	Metazoa	Eukaryota
Gentiana pyrenaica	Gentiana	Gentianaceae	Gentianales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Bambusa chungii	Bambusa	Poaceae	Poales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Gloxinia erinoides	Gloxinia	Gesneriaceae	Lamiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Streptomyces roseoviolaceus	Streptomyces	Streptomycetaceae	Kitasatosporales	Actinomycetes	Actinomycetota	None	Bacteria
Abrus pulchellus	Abrus	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Brugmansia arborea	Brugmansia	Solanaceae	Solanales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Vinca major	Vinca	Apocynaceae	Gentianales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 382.4600000000001

TPSA？: 63.790000000000006

MolLogP？: 3.187400000000002

Number of H-Donors: 1

Number of H-Acceptors: 5

RingCount: 5

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Giardia intestinalis	Putative fructose-1,6-bisphosphate aldolase	Potency	14091.9	nM	None
Homo sapiens	Aldehyde dehydrogenase 1A1	Potency	31622.8	nM	None
Homo sapiens	Lysine-specific demethylase 4D-like	Potency	25118.9	nM	None
Homo sapiens	MAP kinase ERK2	Potency	22387.2	nM	None
Homo sapiens	Menin/Histone-lysine N-methyltransferase MLL	Potency	25118.9	nM	None
Homo sapiens	Microtubule-associated protein tau	Potency	15848.9	nM	None
Homo sapiens	Microtubule-associated protein tau	Potency	22387.2	nM	None
Homo sapiens	Runt-related transcription factor 1/Core-binding factor subunit beta	Potency	39810.7	nM	None
Homo sapiens	Vitamin D receptor	Potency	79432.8	nM	None