Speciophylline
Basic information
- CAS
4697-68-1- Standard SMILES
COC(=O)C1=CO[C@@H](C)[C@@H]2CN3CC[C@@]4(C(=O)Nc5ccccc54)[C@H]3C[C@H]12- InChIKey
JMIAZDVHNCCPDM-ZUNJVLJPSA-N- Molecular formula
- C21H24N2O4
- Average molar mass
- 368.4 g/mol
- Monoisotopic mass
- 368.17360725
Overview
Uncarine D is a member of indolizines.
Names & identifiers
- Preferred name
- Speciophylline
- IUPAC
- methyl (1S,4aS,5aR,6S,10aS)-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate
- English name
- UNCARINE D
- Molecular formula
- C21H24N2O4
- Molecular weight
- 368.43
Names & synonyms
SpeciophyllineUncarine D4697-68-1ET6RF2PE1Pmethyl (1S,4aS,5aR,6S,10aS)-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylateDTXSID501319083NSC-113094Formosanan-16-carboxylic acid, 19-methyl-2-oxo-, methyl ester, (3beta,7alpha,19alpha,20alpha)-methyl (1S,4aS,5aR,6S,10aS)-1-methyl-2'-oxospiro(1,4a,5,5a,7,8,10,10a-octahydropyrano(3,4-f)indolizine-6,3'-1H-indole)-4-carboxylateRefChem:49623DTXCID601747053Speciophyllin
Show more names
Nsc113094Speciophylline (Uncarine D)(3β,7S,20α)-19α-Methyl-2-oxoformosanan-16-carboxylic acid methyl esterSpiro[3H-indole-3,6'(4'aH)-[1H]pyrano[3,4-f]indolizine]-4'-carboxylic acid, 1,2,5',5'a,7',8',10',10'a-octahydro-1'-methyl-2-oxo-, methyl ester, (1'S,3S,4'aS,5'aR,10'aS)-
19-Methyl-2-oxoformosanan-16-carboxylic acid, methyl esterUNII-ET6RF2PE1PNSC 113094UNCARIN Dorb3141890CHEMBL5177876SCHEMBL29760675CHEBI:81204
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 67.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 692
Physicochemical properties
- Melting point
- 183 · 183~184℃
- Boiling point
- 555.2 · 555.2±50.0 °C(Predicted)
- Density
- 1.33 · 1.33
- pka
- 13.56 · 13.56±0.60(Predicted)
- FDA UNII
- 6 RF2PE1P · ET6RF2PE1P
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 300 · H300
- Precautionary statements
- 264 · P264-P270-P301+P310-P321-P330-P405-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]
P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 2 (100%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- Hazard statements
- H300
- Precautionary statements
- P264-P270-P301+P310-P321-P330-P405-P501
Chemistry & industry
Applications
DescriptionOne of the alkaloids isolated from the leaves of Mitragyna speciosa, the structure of the base has been determined from the NMR spectrum which demonstrates that the alkaloid has a cis DIE ring junction and a conformation such that the oxindole ring deshields the ester methoxyl group.
UsesUncarine D is a compound extracted from Uncaria tomentosa leaves. The compounds extracted from these leaves have exhibited immunomodulating, antiinflammatory and anti-cancer activity, attributed to the presence of tetra/pentacyclic oxindole alkaloids.
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: Uncarine D is a member of indolizines.
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…