[4,5-bis(acetyloxy)-7,8-bis(benzoyloxy)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,?]dodecan-6-yl]methyl pyridine-3-carboxylate
AlkaPlorer ID: AK145941
Synonym: None
IUPAC Name: [(1S,2R,4S,5R,6S,7S,8R,9S)-4,5-diacetyloxy-7,8-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-3-carboxylate
Structure
SMILES: CC(=O)O[C@H]1C[C@@H](C)[C@@]23C[C@@H]([C@@H](OC(=O)C4=CC=CC=C4)[C@@H](OC(=O)C4=CC=CC=C4)[C@]2(COC(=O)C2=CC=CN=C2)[C@H]1OC(C)=O)C(C)(C)O3
InChI: InChI=1S/C39H41NO11/c1-23-19-30(47-24(2)41)32(48-25(3)42)38(22-46-34(43)28-17-12-18-40-21-28)33(50-36(45)27-15-10-7-11-16-27)31(29-20-39(23,38)51-37(29,4)5)49-35(44)26-13-8-6-9-14-26/h6-18,21,23,29-33H,19-20,22H2,1-5H3/t23-,29+,30+,31-,32+,33-,38+,39+/m1/s1
InChIKey: XLDGWIQPEFDDDV-ZVLXBXPZSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Celastrus angulatus | Celastrus | Celastraceae | Celastrales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 699.7530000000002
TPSA？: 153.62
MolLogP？: 5.146700000000005
Number of H-Donors: 0
Number of H-Acceptors: 12
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | SH-SY5Y | Activity | 77.8 | % | 10.1021/acs.jnatprod.5b00234 |
| Homo sapiens | SH-SY5Y | Activity | nan | None | 10.1021/acs.jnatprod.5b00234 |