Reissantin A
AlkaPlorer ID: AK024128
Synonym: None
IUPAC Name: [(1S,2S,5S,6S,7R,8S,9R,12R)-5,8-diacetyloxy-7-benzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] 1-methyl-6-oxopyridine-3-carboxylate
Structure
SMILES: CC(=O)O[C@H]1[C@@H]2[C@@H](OC(=O)C3=CN(C)C(=O)C=C3)[C@@]3(OC2(C)C)[C@@](C)([C@@H](OC(C)=O)CC[C@]3(C)O)[C@H]1OC(=O)C1=CC=CC=C1
InChI: InChI=1S/C33H39NO11/c1-18(35)41-22-15-16-31(5,40)33-26(43-29(39)21-13-14-23(37)34(7)17-21)24(30(3,4)45-33)25(42-19(2)36)27(32(22,33)6)44-28(38)20-11-9-8-10-12-20/h8-14,17,22,24-27,40H,15-16H2,1-7H3/t22-,24+,25-,26+,27-,31-,32-,33-/m0/s1
InChIKey: PEFXNCJFEYSZKT-GXNYSBAXSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Reissantia buchananii | Reissantia | Celastraceae | Celastrales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 625.6710000000004
TPSA？: 156.65999999999997
MolLogP？: 2.7282
Number of H-Donors: 1
Number of H-Acceptors: 12
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | 1A9 | ED50 | 20.0 | ug ml-1 | 10.1021/np030241v |
| Homo sapiens | 1A9/ptx-10 | ED50 | 20.0 | ug ml-1 | 10.1021/np030241v |
| Homo sapiens | A549 | ED50 | 20.0 | ug ml-1 | 10.1021/np030241v |
| Homo sapiens | HCT-8 | ED50 | 20.0 | ug ml-1 | 10.1021/np030241v |
| Homo sapiens | KB | ED50 | 20.0 | ug ml-1 | 10.1021/np030241v |
| Homo sapiens | MCF7 | ED50 | 20.0 | ug ml-1 | 10.1021/np030241v |
| Homo sapiens | PC-3 | ED50 | 20.0 | ug ml-1 | 10.1021/np030241v |
| None | NON-PROTEIN TARGET | Activity | nan | None | 10.1021/np030241v |