Molecule

UNPD197106

AlkaPlorer ID: AK039988

Synonym: None

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

Structure

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

InChI: InChI=1S/C30H50N2O3/c1-18(2)17-27(34)31-26-14-16-30(6)24-13-15-29(5)22(19(3)32(7)8)11-12-23(29)21(24)9-10-25(30)28(26)35-20(4)33/h17,19,21-26,28H,9-16H2,1-8H3,(H,31,34)/t19-,21-,22+,23-,24-,25-,26-,28+,29+,30+/m0/s1

InChIKey: MTGALPCIDMQJOU-HHUFISPXSA-N

Reference

Two new pregnane-type steroidal alkaloids from Sarcococca saligna

PubChem CID: 44364908

LOTUS: LTS0026140

SuperNatural Ⅲ: SN0234760-01

NPASS: NPC36497

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
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: 486.7410000000004

TPSA？: 62.13

MolLogP？: 6.428300000000008

Number of H-Donors: 1

Number of H-Acceptors: 4

RingCount: 4

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	Butyrylcholinesterase	IC50	2300.0	nM	10.1021/jm0309194
Homo sapiens	Butyrylcholinesterase	Ki	2580.0	nM	10.1021/jm0309194
Torpedo californica	Acetylcholinesterase	IC50	8500.0	nM	10.1021/jm0309194
Torpedo californica	Acetylcholinesterase	Ki	17600.0	nM	10.1021/jm0309194