scutebarbatine D
AlkaPlorer ID: AK023678
Synonym: 'rel-(1R,2S,3R,4R,4aS,7S,8aR)-2-(benzoyloxy)-3,7-dihydroxy-3,4,8a-trimethyl-8-methylidene-4-(E)-2-(5-oxo-2,5-dihydrofuran-3-yl)ethenyldecahydronaphthalen-1-yl pyridine-3-carboxylate', 'Scutebarbatine D', '(-)-Scutebarbatine D'
IUPAC Name: [(1R,2S,3R,4R,4aS,7S,8aR)-2-benzoyloxy-3,7-dihydroxy-3,4,8a-trimethyl-8-methylidene-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-1,2,4a,5,6,7-hexahydronaphthalen-1-yl] pyridine-3-carboxylate
Structure
SMILES: C=C1[C@@H](O)CC[C@H]2[C@@]1(C)[C@@H](OC(=O)C1=CC=CN=C1)[C@H](OC(=O)C1=CC=CC=C1)[C@](C)(O)[C@]2(C)/C=C/C1=CC(=O)OC1
InChI: InChI=1S/C33H35NO8/c1-20-24(35)12-13-25-31(2,15-14-21-17-26(36)40-19-21)33(4,39)28(42-29(37)22-9-6-5-7-10-22)27(32(20,25)3)41-30(38)23-11-8-16-34-18-23/h5-11,14-18,24-25,27-28,35,39H,1,12-13,19H2,2-4H3/b15-14+/t24-,25+,27-,28-,31+,32-,33-/m0/s1
InChIKey: KOVASSJTPZCMEZ-ZYRAKILPSA-N
Reference
Four New neo-Clerodane Diterpenoid Alkaloids from Scutellaria barbata with Cytotoxic Activities
PubChem CID: 11556022
LOTUS: LTS0250440
SuperNatural Ⅲ: SN0191387-03
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Scutellaria barbata | Scutellaria | Lamiaceae | Lamiales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 573.6420000000003
TPSA？: 132.25
MolLogP？: 3.976300000000003
Number of H-Donors: 2
Number of H-Acceptors: 9
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|