Molecule

UNPD133871

AlkaPlorer ID: AK006334

Synonym: None

IUPAC Name: N-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N,3-dimethylbut-2-enamide

Structure

SMILES: CC(C)=CC(=O)N(C)[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)N(C)C)CC[C@@H]32)C1

InChI: InChI=1S/C29H50N2O/c1-19(2)17-27(32)31(8)22-13-15-28(4)21(18-22)9-10-23-25-12-11-24(20(3)30(6)7)29(25,5)16-14-26(23)28/h17,20-26H,9-16,18H2,1-8H3/t20-,21-,22+,23-,24+,25-,26-,28-,29+/m0/s1

InChIKey: AMPGFGUJCWGBEW-BXEZMNAOSA-N

Reference

Pregnane alkaloids from Pachysandra axillaris

PubChem CID: 12313879

LOTUS: LTS0168735

SuperNatural Ⅲ: SN0009648-01

NPASS: NPC90150

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Pachysandra procumbens	Pachysandra	Buxaceae	Buxales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Lenormandia smithiae	Lenormandia	Rhodomelaceae	Ceramiales	Florideophyceae	Rhodophyta	None	Eukaryota
Sarcandra hainanensis	Sarcandra	Chloranthaceae	Chloranthales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Mahurea palustris	Mahurea	Calophyllaceae	Malpighiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Lecanora frustulosa	Lecanora	Lecanoraceae	Lecanorales	Lecanoromycetes	Ascomycota	Fungi	Eukaryota
Cosmospora butyri	Cosmospora	Nectriaceae	Hypocreales	Sordariomycetes	Ascomycota	Fungi	Eukaryota
Streptomyces griseoviridis	Streptomyces	Streptomycetaceae	Kitasatosporales	Actinomycetes	Actinomycetota	None	Bacteria

Properties Information

Molecule Weight: 442.7320000000003

TPSA？: 23.550000000000004

MolLogP？: 6.388600000000008

Number of H-Donors: 0

Number of H-Acceptors: 2

RingCount: 4

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	Anti-estrogen binding site (AEBS)	IC50	600.0	nM	10.1021/np980162x
Homo sapiens	Ishikawa	Activity	nan	None	10.1021/np980162x