Molecule

31-demethylbuxaminol

AlkaPlorer ID: AK014301

Synonym: '31-demethylbuxaminol A'

IUPAC Name: (6S,7R,8S,11R,12S,14R,15S,16R)-6-(dimethylamino)-15-[(1S)-1-(dimethylamino)ethyl]-7,12,16-trimethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-14-ol

Structure

SMILES: C[C@@H]1[C@@H]2CC[C@@H]3C(=CC[C@]4(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]34C)C=C2CC[C@@H]1N(C)C

InChI: InChI=1S/C27H46N2O/c1-17-21-10-11-22-20(15-19(21)9-12-23(17)29(7)8)13-14-26(3)25(18(2)28(5)6)24(30)16-27(22,26)4/h13,15,17-18,21-25,30H,9-12,14,16H2,1-8H3/t17-,18+,21+,22-,23+,24-,25+,26-,27+/m1/s1

InChIKey: KDKFZGZVPVIBCE-XZSYSDQVSA-N

Reference

Triterpenoidal Alkaloids from<i>Buxus natalensis</i>and Their Acetylcholinesterase Inhibitory Activity

PubChem CID: 53320877

LOTUS: LTS0205692

SuperNatural Ⅲ: SN0182572-02

NPASS: NPC311164

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Bryopsis plumosa	Bryopsis	Bryopsidaceae	Bryopsidales	Ulvophyceae	Chlorophyta	Viridiplantae	Eukaryota
Macaranga alnifolia	Macaranga	Euphorbiaceae	Malpighiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Buxus natalensis	Buxus	Buxaceae	Buxales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Eubotryoides grayana	Eubotryoides	Ericaceae	Ericales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Aconitum nagarum	Aconitum	Ranunculaceae	Ranunculales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Tanacetum cinerariifolium	Tanacetum	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Ambrosia deltoidea	Ambrosia	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Alphitonia excelsa	Alphitonia	Rhamnaceae	Rosales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 414.6780000000003

TPSA？: 26.71

MolLogP？: 4.972700000000005

Number of H-Donors: 1

Number of H-Acceptors: 3

RingCount: 4

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	Acetylcholinesterase	IC50	25800.0	nM	10.1021/np100494u