Barbatellarines B
AlkaPlorer ID: AK013513
Synonym: None
IUPAC Name: [(1R,2S,3R,4S,4aS,8aR)-4-[(1S)-1-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-2-benzoyloxy-3-hydroxy-3,4,8,8a-tetramethyl-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate
Structure
SMILES: CC(=O)O[C@@H](CC1=CC(=O)OC1)[C@]1(C)[C@H]2CCC=C(C)[C@]2(C)[C@@H](OC(=O)C2=CC=CN=C2)[C@H](OC(=O)C2=CC=CC=C2)[C@]1(C)O
InChI: InChI=1S/C35H39NO9/c1-21-11-9-15-26-33(21,3)29(44-32(40)25-14-10-16-36-19-25)30(45-31(39)24-12-7-6-8-13-24)35(5,41)34(26,4)27(43-22(2)37)17-23-18-28(38)42-20-23/h6-8,10-14,16,18-19,26-27,29-30,41H,9,15,17,20H2,1-5H3/t26-,27-,29-,30-,33-,34-,35-/m0/s1
InChIKey: MCLQCMZKRLWBGH-MJBSQTHJSA-N
Reference
Two novel neo-clerodane diterpenoids from Scutellaria barbata
PubChem CID: 46225292
LOTUS: LTS0156108
SuperNatural Ⅲ: SN0221876-01
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Scutellaria barbata | Scutellaria | Lamiaceae | Lamiales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 617.6950000000003
TPSA？: 138.32
MolLogP？: 4.771100000000006
Number of H-Donors: 1
Number of H-Acceptors: 10
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | HL-60 | IC50 | 41400.0 | nM | 10.1016/j.bmcl.2009.10.116 |
| Human gammaherpesvirus 4 | Human gammaherpesvirus 4 | Inhibition | 50.0 | % | 10.1021/np500988m |