Molecule

deoxyaconitine

AlkaPlorer ID: AK005079

Synonym: 'Deoxyaconitine', '3-Deoxyaconitine', '(1alpha,6alpha,14alpha,15alpha,16beta)-8-(acetyloxy)-20-ethyl-13,15-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoate'

IUPAC Name: [(1S,2R,3R,4R,5R,6S,7S,8R,9R,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-5,7-dihydroxy-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)CC[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=CC=C3)[C@](O)(C[C@H]24)[C@@H](OC)[C@@H]1O

InChI: InChI=1S/C34H47NO10/c1-7-35-16-31(17-40-3)14-13-21(41-4)33-20-15-32(39)28(44-30(38)19-11-9-8-10-12-19)22(20)34(45-18(2)36,27(37)29(32)43-6)23(26(33)35)24(42-5)25(31)33/h8-12,20-29,37,39H,7,13-17H2,1-6H3/t20-,21+,22-,23+,24+,25-,26?,27+,28-,29+,31+,32-,33+,34-/m1/s1

InChIKey: PHASMOUKYDUAOZ-IXLJIIPOSA-N

Reference

PubChem CID: 21598997

NPASS: NPC145660

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Aconitum flavum	Aconitum	Ranunculaceae	Ranunculales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Aconitum japonicum	Aconitum	Ranunculaceae	Ranunculales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Aconitum pendulum	Aconitum	Ranunculaceae	Ranunculales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Aconitum carmichaelii	Aconitum	Ranunculaceae	Ranunculales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Aconitum karakolicum	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: 629.7470000000003

TPSA？: 133.22

MolLogP？: 1.677300000000003

Number of H-Donors: 2

Number of H-Acceptors: 11

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	A549	Activity	None	None	10.1021/np300225t
Homo sapiens	Bel-7402	Activity	None	None	10.1021/np300225t
Homo sapiens	BGC-823	Activity	None	None	10.1021/np300225t
Homo sapiens	HCT-8	Activity	None	None	10.1021/np300225t
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	KETR3	Activity	None	None	10.1021/np300225t
Homo sapiens	MAP kinase p38	Activity	None	None	10.1016/j.bmcl.2015.12.006
Homo sapiens	MCF7	Activity	None	None	10.1021/np300225t
Rattus norvegicus	Liver microsomes	Inhibition	None	%	10.1021/np300225t
None	ADMET	Activity	None	None	10.1016/j.bmcl.2015.12.006
None	NON-PROTEIN TARGET	Inhibition	None	%	10.1021/np300225t
None	Unchecked	Activity	None	None	10.1021/np300225t