Molecule

(+)-Axillaridine A

AlkaPlorer ID: AK004530

Synonym: ''

IUPAC Name: N-[(5R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]benzamide

Structure

SMILES: C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4C(=O)C(N=C(O)C5=CC=CC=C5)=CC[C@]4(C)[C@H]3CC[C@]12C)N(C)C

InChI: InChI=1S/C30H42N2O2/c1-19(32(4)5)22-13-14-23-21-11-12-25-27(33)26(31-28(34)20-9-7-6-8-10-20)16-18-30(25,3)24(21)15-17-29(22,23)2/h6-10,16,19,21-25H,11-15,17-18H2,1-5H3,(H,31,34)/t19-,21-,22+,23-,24-,25-,29+,30+/m0/s1

InChIKey: ZMAOKPMWBVUQPK-IWDJEAQTSA-N

Reference

A steroidal alkaloid from Pachysandra axillaris

PubChem CID: 3004425

CAS: 128255-16-3

LOTUS: LTS0167249

SuperNatural Ⅲ: SN0474055-02

NPASS: NPC153007

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
Sarcococca saligna	Sarcococca	Buxaceae	Buxales	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: 462.6780000000003

TPSA？: 52.9

MolLogP？: 6.273000000000007

Number of H-Donors: 1

Number of H-Acceptors: 3

RingCount: 5

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	Acetylcholinesterase	IC50	5248.07	nM	10.1016/j.bmcl.2003.09.034
Homo sapiens	Anti-estrogen binding site (AEBS)	IC50	8000.0	nM	10.1021/np980162x
Homo sapiens	Butyrylcholinesterase	IC50	2490.0	nM	10.1021/jm0309194
Homo sapiens	Butyrylcholinesterase	Ki	2150.0	nM	10.1021/jm0309194
Homo sapiens	Ishikawa	Activity	nan	None	10.1021/np980162x
Torpedo californica	Acetylcholinesterase	IC50	5200.0	nM	10.1021/jm0309194
Torpedo californica	Acetylcholinesterase	Ki	3030.0	nM	10.1021/jm0309194