(1S,2R,3R,4R,5S,8R,9R,10R,13R,14R,16S,17S,18R)-11-ethyl-5,8,14-trihydroxy-16,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-6-en-4-yl 3,4-dimethoxybenzoate
AlkaPlorer ID: AK211109
Synonym: None
IUPAC Name: [(1S,2R,3R,4R,5S,8R,9R,10R,13R,14R,16S,17S,18R)-11-ethyl-5,8,14-trihydroxy-16,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-6-en-4-yl] 3,4-dimethoxybenzoate
Structure
SMILES: CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[C@@]34[C@@H]5C[C@]6(O)C=C[C@@](O)([C@H]5[C@H]6OC(=O)C5=CC=C(OC)C(OC)=C5)[C@@H]([C@H](OC)[C@H]23)[C@@H]14
InChI: InChI=1S/C33H45NO10/c1-7-34-15-30(16-39-2)21(35)13-22(42-5)33-18-14-31(37)10-11-32(38,24(27(33)34)25(43-6)26(30)33)23(18)28(31)44-29(36)17-8-9-19(40-3)20(12-17)41-4/h8-12,18,21-28,35,37-38H,7,13-16H2,1-6H3/t18-,21-,22+,23-,24+,25+,26-,27-,28-,30+,31-,32-,33+/m1/s1
InChIKey: NJYZKZQUSDVDQW-JLONTHJPSA-N
Reference
Alkaloids of Aconitum balfourii Stapf.
PubChem CID: 102150082
LOTUS: LTS0249560
SuperNatural Ⅲ: SN0247637-01
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Aconitum balfourii | Aconitum | Ranunculaceae | Ranunculales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 615.7200000000003
TPSA？: 136.38000000000002
MolLogP？: 1.2748000000000017
Number of H-Donors: 3
Number of H-Acceptors: 11
RingCount: 7
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|