Molecule

Hypaconitine

AlkaPlorer ID: AK007452

Synonym: None

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

Structure

SMILES: COC[C@@]12CC[C@H](OC)[C@]34C(C([C@H](OC)[C@H]13)[C@]1(OC(C)=O)[C@H]3[C@@H](OC(=O)C5=CC=CC=C5)[C@](O)(C[C@H]34)[C@@H](OC)[C@@H]1O)N(C)C2

InChI: InChI=1S/C33H45NO10/c1-17(35)44-33-21-19(14-31(38,28(42-6)26(33)36)27(21)43-29(37)18-10-8-7-9-11-18)32-20(40-4)12-13-30(16-39-3)15-34(2)25(32)22(33)23(41-5)24(30)32/h7-11,19-28,36,38H,12-16H2,1-6H3/t19-,20+,21-,22?,23+,24-,25?,26+,27-,28+,30+,31-,32+,33-/m1/s1

InChIKey: FIDOCHXHMJHKRW-PFGYAZRMSA-N

Reference

PubChem CID: 10008952

NPASS: NPC281470

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: 615.7200000000001

TPSA？: 133.22

MolLogP？: 1.287200000000002

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	nan	None	10.1021/np300225t
Homo sapiens	A549	GI50	20000.0	nM	10.1016/j.bmcl.2015.02.018
Homo sapiens	Bel-7402	Activity	nan	None	10.1021/np300225t
Homo sapiens	BGC-823	Activity	nan	None	10.1021/np300225t
Homo sapiens	DU-145	GI50	20000.0	nM	10.1016/j.bmcl.2015.02.018
Homo sapiens	HCT-8	Activity	nan	None	10.1021/np300225t
Homo sapiens	KB	GI50	20000.0	nM	10.1016/j.bmcl.2015.02.018
Homo sapiens	KETR3	Activity	nan	None	10.1021/np300225t
Homo sapiens	MCF7	Activity	nan	None	10.1021/np300225t
Mus musculus	Mus musculus	Activity	36.0	%	10.1021/np300225t
Mus musculus	Mus musculus	Activity	nan	None	10.1021/np300225t
Mus musculus	Mus musculus	LD50	2.65	mg.kg-1	10.1021/np300225t
Rattus norvegicus	Liver microsomes	Inhibition	nan	%	10.1021/np300225t
None	NON-PROTEIN TARGET	GI50	20000.0	nM	10.1016/j.bmcl.2015.02.018
None	NON-PROTEIN TARGET	IC50	1080000.0	nM	10.1021/np070270w
None	NON-PROTEIN TARGET	Inhibition	nan	%	10.1021/np300225t
None	Unchecked	Activity	nan	None	10.1021/np300225t
None	Unchecked	RatioGI50	20.0	None	10.1016/j.bmcl.2015.02.018