Molecule

Aconitine

AlkaPlorer ID: AK000257

Synonym: None

IUPAC Name: [(1S,2R,3R,4R,5R,6S,7S,8R,9R,10S,13R,14R,16R,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] benzoate

Structure

SMILES: CCN1C[C@]2(COC)[C@H](O)C[C@@H](OC)[C@@]34[C@@H]5C[C@@]6(O)[C@H](OC(=O)C7=CC=CC=C7)[C@@H]5[C@@](OC(C)=O)([C@@H]([C@H](OC)[C@H]23)[C@H]14)[C@@H](O)[C@@H]6OC

InChI: InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21-,22-,23+,24+,25-,26+,27+,28-,29+,31+,32-,33+,34-/m1/s1

InChIKey: XFSBVAOIAHNAPC-FKHWODAVSA-N

Reference

PubChem CID: 70697623

NPASS: NPC163578

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Aconitum japonicum	Aconitum	Ranunculaceae	Ranunculales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Aconitum carmichaelii	Aconitum	Ranunculaceae	Ranunculales	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: 645.7460000000003

TPSA？: 153.45000000000002

MolLogP？: 0.6481000000000035

Number of H-Donors: 3

Number of H-Acceptors: 12

RingCount: 7

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	A549	Activity	None	None	10.1016/j.bmcl.2015.12.006
Homo sapiens	HeLa	Activity	None	None	10.1016/j.bmcl.2015.12.006
Homo sapiens	HepG2	Activity	None	None	10.1016/j.bmcl.2015.12.006
Homo sapiens	MAP kinase p38	Activity	None	None	10.1016/j.bmcl.2015.12.006
None	ADMET	Activity	None	None	10.1016/j.bmcl.2015.12.006