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Natural product data
General information of the natural product
Name
(Common name of the natural product)
Mangostino, borrachero
Molecular formula
(Molecular formula)
C17H21NO4
Molecular weight
(Molecular weight of natural product)
Synonyms name
(Synonyms for the name of the natural product)
scopolamine, (-)-Scopolamine, Atroscine
Total atom number
(Total number of atoms of the natural product)
H bond acceptor count
(Hydrogen bond acceptor count)
H bond donor count
(Hydrogen bond donor count)
Identifiers of the natural product
INCHI identifier
(Chemical substance identifier: InChi online notation)
InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3
INCHI KEY identifier
(Chemical Substance Identifier (InChi Key Online Notation))
STECJAGHUSJQJN-UHFFFAOYSA-N
Citation DOI
(Digital Object Identifier: Identifies the online publication where the natural product is reported)
10.37360/blacpma.20.19.2.10, 10.1023/A:1024028923849
TIPTAXA
(Type of organism that produces the compound)
Plantae
TEXTTAXA
(Scientific name of the organism that produces the compound)
Garcinia mangostana L, Brugmansia candida
IUPAC Name
(IUPAC name of natural product)
(9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) 3-hydroxy-2-phenylpropanoate
CAS Registry number
(CAS registration number: Chemical Abstracts Service identifier)
51-34-3
Bond count
(Number of bonds in the molecule)
46
Octanol-water partition coefficient
(The octanol-water partition coefficient (ALogP) by Ghose-Crippen-Viswanadhan is calculated from a regression equation based on the hydrophobicity contribution of 120 types of atoms)
0.9181
TOPO PSA
(Descriptor de área de superficie polar topológica)
62.3000
13
C NMR spectrum
Open
13
C NMR spectrum
️
1
H NMR spectrum
Open
1
H NMR spectrum
️IR Spectrum
Open IR Spectrum
️ Mass Spectrum
Open MASS Spectrum
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