Indaconitine
AlkaPlorer ID: AK000592
Synonym: '', 'Indaconitine', '(1S,2R,3R,4R,5S,6S,8R,9R,10R,13R,14R,16S,17S,18R)-8-(acetyloxy)-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷nonadecan-4-yl benzoate', '(1s,2r,3r,4r,5s,6s,8r,9r,10r,13r,14r,16s,17s,18r)-8-(acetyloxy)-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷nonadecan-4-yl benzoate'
IUPAC Name: [(1S,2R,3R,4R,5S,6S,8R,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,14-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)[C@H](O)C[C@H](OC)[C@]34C1C([C@H](OC)[C@H]23)[C@@]1(OC(C)=O)C[C@H](OC)[C@@]2(O)C[C@@H]4[C@@H]1[C@H]2OC(=O)C1=CC=CC=C1
InChI: InChI=1S/C34H47NO10/c1-7-35-16-31(17-40-3)21(37)13-22(41-4)34-20-14-32(39)23(42-5)15-33(45-18(2)36,25(28(34)35)26(43-6)27(31)34)24(20)29(32)44-30(38)19-11-9-8-10-12-19/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: PHDZNMWTZQPAEW-RIUBKXLISA-N
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 |
Properties Information
Molecule Weight: 629.7470000000003
TPSA？: 133.22000000000003
MolLogP？: 1.6773000000000036
Number of H-Donors: 2
Number of H-Acceptors: 11
RingCount: 7
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|