AROMOLINE
AlkaPlorer ID: AK008370
Synonym: '', '(+)-12-O-Demethyllimacusine', 'Macolidine', 'Thalicrine', 'Aromoline', '(+)-Candicusine', '(+)-Aromoline'
IUPAC Name: (1R,14R)-20,25-dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaene-6,21-diol
Structure
SMILES: COC1=C2C=C3C(=C1)CCN(C)[C@@H]3CC1=CC=C(O)C(=C1)OC1=CC=C(C=C1)C[C@@H]1C3=C(C=C(OC)C(O)=C3O2)CCN1C
InChI: InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)16-22-7-10-29(39)30(17-22)43-25-8-5-21(6-9-25)15-28-34-24(12-14-38(28)2)19-33(42-4)35(40)36(34)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28-/m1/s1
InChIKey: LFFQVHXIFJLJSP-VSGBNLITSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Salvia jaminiana | Salvia | Lamiaceae | Lamiales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
| Stratiotes aloides | Stratiotes | Hydrocharitaceae | Alismatales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
| Streptomyces lividus | Streptomyces | Streptomycetaceae | Kitasatosporales | Actinomycetes | Actinomycetota | None | Bacteria |
Properties Information
Molecule Weight: 594.7080000000001
TPSA？: 83.86000000000001
MolLogP？: 6.556400000000008
Number of H-Donors: 2
Number of H-Acceptors: 8
RingCount: 8
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Bacillus anthracis | Anthrax lethal factor | Potency | 5011.9 | nM | None |
| Homo sapiens | Arachidonate 15-lipoxygenase, type II | Potency | 3981.1 | nM | None |
| Homo sapiens | Cytochrome P450 1A2 | AC50 | nan | None | None |
| Homo sapiens | Cytochrome P450 2C19 | AC50 | nan | None | None |
| Homo sapiens | Cytochrome P450 2C9 | AC50 | nan | None | None |
| Homo sapiens | Cytochrome P450 2D6 | AC50 | nan | None | None |
| Homo sapiens | Cytochrome P450 3A4 | AC50 | nan | None | None |
| Homo sapiens | KB | ED50 | 8600.0 | nM | 10.1021/np980144f |
| Plasmodium falciparum | Plasmodium falciparum | IC50 | 29.0 | nM | 10.1021/np980144f |
| Plasmodium falciparum | Plasmodium falciparum | IC50 | 105.0 | nM | 10.1021/np980144f |
| None | Unchecked | Selectivity Index | 82.0 | None | 10.1021/np980144f |
| None | Unchecked | Selectivity Index | 300.0 | None | 10.1021/np980144f |