Deoxyaconitine
AlkaPlorer ID: AK005082
Synonym: None
IUPAC Name: [(1S,2R,3R,4R,5R,6S,7S,8R,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@]34C1C([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-AUQPBFSASA-N
Source
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 | GI50 | 20000.0 | nM | 10.1016/j.bmcl.2015.02.018 |
| Homo sapiens | DU-145 | GI50 | 20000.0 | nM | 10.1016/j.bmcl.2015.02.018 |
| Homo sapiens | KB | GI50 | 20000.0 | nM | 10.1016/j.bmcl.2015.02.018 |
| None | NON-PROTEIN TARGET | GI50 | 20000.0 | nM | 10.1016/j.bmcl.2015.02.018 |
| None | NON-PROTEIN TARGET | IC50 | 990000.0 | nM | 10.1021/np070270w |
| None | Unchecked | RatioGI50 | 20.0 | None | 10.1016/j.bmcl.2015.02.018 |