19,20-Dihydroervahanine A
AlkaPlorer ID: AK002444
Synonym: None
IUPAC Name: methyl (1S,15S,17S,18S)-17-ethyl-6-[(1S,12R,14R,15S)-15-ethyl-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
Structure
SMILES: CC[C@H]1C[C@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=C4C=CC(=C5)[C@H]6C[C@@H]7[C@@H](CN([C@H](C7C(=O)OC)CC8=C6NC9=CC=CC=C89)C)CC)C(=O)OC
InChI: InChI=1S/C42H52N4O4/c1-6-24-16-23-20-42(41(48)50-5)38-29(14-15-46(21-23)39(24)42)28-13-12-26(17-34(28)44-38)31-18-30-25(7-2)22-45(3)35(36(30)40(47)49-4)19-32-27-10-8-9-11-33(27)43-37(31)32/h8-13,17,23-25,30-31,35-36,39,43-44H,6-7,14-16,18-22H2,1-5H3/t23-,24-,25+,30+,31+,35-,36?,39-,42+/m0/s1
InChIKey: PKHROTRJQXGCIW-XIVABZEMSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Tabernaemontana divaricata | Tabernaemontana | Apocynaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 676.9020000000002
TPSA？: 90.66000000000001
MolLogP？: 6.560200000000007
Number of H-Donors: 2
Number of H-Acceptors: 6
RingCount: 10
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Acetylcholinesterase | IC50 | 71.0 | nM | 10.1016/j.bmcl.2012.02.057 |