3,4,6,13a-tetrakis(acetyloxy)-2,9,9,12-tetramethyl-5-methylidene-13-oxo-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,12H,13H,13aH-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate
AlkaPlorer ID: AK531308
Synonym: None
IUPAC Name: [(1S,2S,3aR,5R,6E,9R,11R,13R,13aR)-1,3a,11,13-tetraacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate
Structure
SMILES: C=C1[C@H](OC(C)=O)C[C@@H](OC(=O)C2=CC=CN=C2)C(C)(C)/C=C/[C@@H](C)C(=O)[C@@]2(OC(C)=O)C[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O
InChI: InChI=1S/C34H43NO11/c1-18-12-13-33(8,9)27(45-32(41)25-11-10-14-35-17-25)15-26(42-21(4)36)20(3)30(44-23(6)38)28-29(43-22(5)37)19(2)16-34(28,31(18)40)46-24(7)39/h10-14,17-19,26-30H,3,15-16H2,1-2,4-9H3/b13-12+/t18-,19+,26-,27-,28-,29+,30+,34-/m1/s1
InChIKey: TXGHOMTZFCIHDL-JLACXKQRSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Euphorbia peplus | Euphorbia | Euphorbiaceae | Malpighiales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 641.7140000000003
TPSA？: 161.46
MolLogP？: 4.107500000000004
Number of H-Donors: 0
Number of H-Acceptors: 12
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| None | Lymphoma cell line | FL-1 | 423.87 | None | 10.1021/jm0111301 |
| None | Lymphoma cell line | FL-1 | 906.08 | None | 10.1021/jm0111301 |
| None | Lymphoma cell line | Fluorescence activity ratio | 34.74 | None | 10.1021/jm0111301 |
| None | Lymphoma cell line | Fluorescence activity ratio | 74.27 | None | 10.1021/jm0111301 |
| None | Lymphoma cell line | FSC | 634.95 | None | 10.1021/jm0111301 |
| None | Lymphoma cell line | FSC | 640.31 | None | 10.1021/jm0111301 |
| None | Lymphoma cell line | SSC | 297.54 | None | 10.1021/jm0111301 |
| None | Lymphoma cell line | SSC | 300.61 | None | 10.1021/jm0111301 |