Phyto4Health

Benzoylaconine

Representations & DB's id

ChEBI: None
ChEMBL: CHEMBL2062825
PubChem: 20055771
IUPAC: [(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-11-ethyl-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
Standard InChI: InChI=1S/C32H45NO10/c1-6-33-14-29(15-39-2)18(34)12-19(40-3)31-17-13-30(37)26(43-28(36)16-10-8-7-9-11-16)20(17)32(38,25(35)27(30)42-5)21(24(31)33)22(41-4)23(29)31/h7-11,17-27,34-35,37-38H,6,12-15H2,1-5H3/t17-,18-,19+,20-,21+,22+,23-,24?,25+,26-,27+,29+,30-,31+,32-/m1/s1
Standard InChI Key: DHJXZSFKLJCHLH-KYSNEVMMSA-N
SMILES: COC[C@@]12CN(CC)C3[C@]4([C@@H]2[C@@H](OC)[C@@H]3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@H]([C@@H]2O)OC)O)O)[C@H](C[C@H]1O)OC

Molecular propeties

AlogP: 0.08
Hydrogen bonds acceptors: 11
Hydrogen bonds donors: 4
Rotatable bonds: 8
Number of rings: 7
Molecular Weight: 603.3
Topological polar surface area: 147
Number of aromatic rings: 1
Fsp3: 0.781
Number of carbons: 32

Plant sources

Part of plant Plant name Ref.
PlantAconitum soongaricum

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.