Molecule

Jesaconitine

AlkaPlorer ID: AK044863

Synonym: '', 'Jesaconitine'

IUPAC Name: [(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate

Structure

SMILES: CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[C@]34C1[C@H]([C@H](OC)[C@H]23)[C@]1(OC(C)=O)[C@H]2[C@@H](OC(=O)C3=CC=C(OC)C=C3)[C@](O)(C[C@H]24)[C@@H](OC)[C@@H]1O

InChI: InChI=1S/C35H49NO12/c1-8-36-15-32(16-42-3)21(38)13-22(44-5)34-20-14-33(41)29(47-31(40)18-9-11-19(43-4)12-10-18)23(20)35(48-17(2)37,28(39)30(33)46-7)24(27(34)36)25(45-6)26(32)34/h9-12,20-30,38-39,41H,8,13-16H2,1-7H3/t20-,21-,22+,23-,24+,25+,26-,27?,28+,29-,30+,32+,33-,34+,35-/m1/s1

InChIKey: MGTJNQWIXFSPLC-HQARQGIISA-N

Reference

Distribution of Aconitum alkaloids in autopsy cases of aconite poisoning

PubChem CID: 441741

LOTUS: LTS0001669

NPASS: NPC94687

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Veratrum album	Veratrum	Melanthiaceae	Liliales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Veratrum grandiflorum	Veratrum	Melanthiaceae	Liliales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Aconitum japonicum	Aconitum	Ranunculaceae	Ranunculales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Aconitum sachalinense	Aconitum	Ranunculaceae	Ranunculales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Aconitum carmichaelii	Aconitum	Ranunculaceae	Ranunculales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Veratrum nigrum	Veratrum	Melanthiaceae	Liliales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Aconitum kusnezoffii	Aconitum	Ranunculaceae	Ranunculales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Aconitum ciliare	Aconitum	Ranunculaceae	Ranunculales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 675.7720000000004

TPSA？: 162.68

MolLogP？: 0.6567000000000047

Number of H-Donors: 3

Number of H-Acceptors: 13

RingCount: 7

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	A549	GI50	20000.0	nM	10.1016/j.bmcl.2015.02.018
Homo sapiens	DU-145	GI50	20000.0	nM	10.1016/j.bmcl.2015.02.018
Homo sapiens	KB	GI50	20000.0	nM	10.1016/j.bmcl.2015.02.018
None	NON-PROTEIN TARGET	GI50	20000.0	nM	10.1016/j.bmcl.2015.02.018
None	Unchecked	RatioGI50	20.0	None	10.1016/j.bmcl.2015.02.018