aristoloterpenate-I
AlkaPlorer ID: AK005324
Synonym: '(-)-Aristoloterpenate I', 'Aristoloterpenate I'
IUPAC Name: [(1R,2Z,6E,10E)-3-formyl-7,11-dimethylcyclododeca-2,6,10-trien-1-yl] 8-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylate
Structure
SMILES: COC1=CC=CC2=C1C=C([N+](=O)[O-])C1=C(C(=O)O[C@H]3/C=C(\C=O)CC/C=C(\C)CC/C=C(\C)C3)C=C3OCOC3=C12
InChI: InChI=1S/C32H31NO8/c1-19-7-4-9-20(2)13-22(14-21(17-34)10-5-8-19)41-32(35)25-16-28-31(40-18-39-28)30-23-11-6-12-27(38-3)24(23)15-26(29(25)30)33(36)37/h6,8-9,11-12,14-17,22H,4-5,7,10,13,18H2,1-3H3/b19-8+,20-9+,21-14-/t22-/m1/s1
InChIKey: CNCKKGCRDGSHDH-PTDIUHGLSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Aristolochia mollissima | Aristolochia | Aristolochiaceae | Piperales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
| Aristolochia heterophylla | Aristolochia | Aristolochiaceae | Piperales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 557.5990000000003
TPSA？: 114.20000000000002
MolLogP？: 7.145900000000006
Number of H-Donors: 0
Number of H-Acceptors: 8
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| None | NON-PROTEIN TARGET | IC50 | 4830.0 | nM | 10.1021/np980212y |