[(1S,2R,5S,6S,7S,8S,9S)-5-(acetyloxy)-7-(benzoyloxy)-8-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-6-yl]methyl pyridine-3-carboxylate
AlkaPlorer ID: AK136948
Synonym: None
IUPAC Name: [(1S,2R,5S,6S,7S,8S,9S)-5-acetyloxy-7-benzoyloxy-8-hydroxy-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]1CC[C@@H](C)[C@@]23C[C@@H]([C@H](O)[C@@H](OC(=O)C4=CC=CC=C4)[C@]12COC(=O)C1=CC=CN=C1)C(C)(C)O3
InChI: InChI=1S/C30H35NO8/c1-18-12-13-23(37-19(2)32)29(17-36-26(34)21-11-8-14-31-16-21)25(38-27(35)20-9-6-5-7-10-20)24(33)22-15-30(18,29)39-28(22,3)4/h5-11,14,16,18,22-25,33H,12-13,15,17H2,1-4H3/t18-,22+,23+,24+,25-,29+,30+/m1/s1
InChIKey: BZILJPGAOXCMJH-IDOIOWBISA-N
Reference
Alkaloids from Celastrus angulatus
PubChem CID: 122187908
LOTUS: LTS0130047
SuperNatural Ⅲ: SN0039577-01
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Celastrus angulatus | Celastrus | Celastraceae | Celastrales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 537.6090000000003
TPSA？: 121.25000000000004
MolLogP？: 3.740400000000003
Number of H-Donors: 1
Number of H-Acceptors: 9
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | SH-SY5Y | Activity | None | None | 10.1021/acs.jnatprod.5b00234 |