NP-MRD: Showing NP-Card for Guan-fu-base F N-oxide (NP0067196)

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Record Information

Version

2.0

Created at

2022-04-28 11:31:59 UTC

Updated at

2022-04-28 11:31:59 UTC

NP-MRD ID

NP0067196

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Guan-fu-base F N-oxide

Description

Guan-fu-base F N-oxide is found in Aconitum coreanum.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282213322D          

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M  END

     RDKit          3D

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M  CHG  2  32   1  33  -1
M  END


  Mrv1652304282213322D          

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M  END
> <DATABASE_ID>
NP0067196

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(=O)O[C@H]1C[C@]2(C)CN3(=O)[C@H]4C[C@]56CC(=C)[C@@H]7[C@@H](O)[C@H]5[C@](C1)([C@@H]24)[C@H]3[C@@]6(O)[C@@H]7OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H35NO7/c1-11(2)21(30)34-14-7-23(5)10-27(32)15-9-24-6-12(3)16-17(29)19(24)25(8-14,18(15)23)22(27)26(24,31)20(16)33-13(4)28/h11,14-20,22,29,31H,3,6-10H2,1-2,4-5H3/t14-,15-,16+,17+,18+,19+,20+,22-,23+,24-,25-,26-,27?/m0/s1

> <INCHI_KEY>
UESBDVWPNXRGMG-FPEMOFCYSA-N

> <FORMULA>
C26H35NO7

> <MOLECULAR_WEIGHT>
473.566

> <EXACT_MASS>
473.241352471

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
39.336260167089975

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3S,5S,8S,9R,10R,11R,14R,16S,17R,18S,19S)-10-(acetyloxy)-9,19-dihydroxy-5-methyl-12-methylidene-7-oxo-7lambda5-azaheptacyclo[9.6.2.0^{1,8}.0^{5,17}.0^{7,16}.0^{9,14}.0^{14,18}]nonadecan-3-yl 2-methylpropanoate

> <ALOGPS_LOGP>
-0.21

> <JCHEM_LOGP>
-0.5765472113333344

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.511241397965872

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.414945674043086

> <JCHEM_PKA_STRONGEST_BASIC>
0.40707416957998116

> <JCHEM_POLAR_SURFACE_AREA>
119.94

> <JCHEM_REFRACTIVITY>
119.09579999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S,5S,8S,9R,10R,11R,14R,16S,17R,18S,19S)-10-(acetyloxy)-9,19-dihydroxy-5-methyl-12-methylidene-7-oxo-7lambda5-azaheptacyclo[9.6.2.0^{1,8}.0^{5,17}.0^{7,16}.0^{9,14}.0^{14,18}]nonadecan-3-yl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      10.441   0.678   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.699   2.053   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.576   3.673   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.180   4.373   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.940   3.422   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.081   1.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.365   1.315   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.119  -0.505   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.870  -1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.568  -0.517   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.665   1.464   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.360   2.342   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.055   1.544   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.657  -0.003   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.212  -0.535   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.028  -0.969   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.670   0.158   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.321   0.319   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.136   0.095   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       9.158  -0.323   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0       9.508  -1.822   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.301  -1.220   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.895  -1.173   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.659  -2.510   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.199  -2.516   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.884  -3.840   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.393   3.882   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       8.035   5.907   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       9.290   6.799   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       9.145   8.332   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      10.691   6.158   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.946   7.051   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.836   4.625   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.176   2.486   0.000  0.00  0.00           C+0
CONECT    1    2   20                                                       
CONECT    2    1    3    7   34                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   28                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11   19                                             
CONECT    7    6    2    8                                                  
CONECT    8    7    9   20                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   16   18                                             
CONECT   11   10    6   12                                                  
CONECT   12   11   13   27                                                  
CONECT   13   12   14   17                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   10                                                       
CONECT   17   13   18   23                                                  
CONECT   18   17   10   19   22                                             
CONECT   19   18    6   20                                                  
CONECT   20   19    1    8   21                                             
CONECT   21   20                                                            
CONECT   22   18                                                            
CONECT   23   17   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   12                                                            
CONECT   28    4   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34    2                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₅NO₇

Average Mass

473.5660 Da

Monoisotopic Mass

473.24135 Da

IUPAC Name

(1S,3S,5S,8S,9R,10R,11R,14R,16S,17R,18S,19S)-10-(acetyloxy)-9,19-dihydroxy-5-methyl-12-methylidene-7-oxo-7lambda5-azaheptacyclo[9.6.2.0^{1,8}.0^{5,17}.0^{7,16}.0^{9,14}.0^{14,18}]nonadecan-3-yl 2-methylpropanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)C(=O)O[C@H]1C[C@]2(C)CN3(=O)[C@H]4C[C@]56CC(=C)[C@@H]7[C@@H](O)[C@H]5[C@](C1)([C@@H]24)[C@H]3[C@@]6(O)[C@@H]7OC(C)=O

InChI Identifier

InChI=1S/C26H35NO7/c1-11(2)21(30)34-14-7-23(5)10-27(32)15-9-24-6-12(3)16-17(29)19(24)25(8-14,18(15)23)22(27)26(24,31)20(16)33-13(4)28/h11,14-20,22,29,31H,3,6-10H2,1-2,4-5H3/t14-,15-,16+,17+,18+,19+,20+,22-,23+,24-,25-,26-,27?/m0/s1

InChI Key

UESBDVWPNXRGMG-FPEMOFCYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aconitum coreanum	Plant	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.21	ALOGPS
logP	-0.58	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	12.41	ChemAxon
pKa (Strongest Basic)	0.41	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	119.94 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	119.1 m³·mol⁻¹	ChemAxon
Polarizability	39.34 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for Guan-fu-base F N-oxide (NP0067196)

MOL for NP0067196 (Guan-fu-base F N-oxide)

3D MOL for NP0067196 (Guan-fu-base F N-oxide)

3D SDF for NP0067196 (Guan-fu-base F N-oxide)

3D-SDF for NP0067196 (Guan-fu-base F N-oxide)

PDB for NP0067196 (Guan-fu-base F N-oxide)

3D PDB for NP0067196 (Guan-fu-base F N-oxide)

SMILES for NP0067196 (Guan-fu-base F N-oxide)

INCHI for NP0067196 (Guan-fu-base F N-oxide)

Structure for NP0067196 (Guan-fu-base F N-oxide)

3D Structure for NP0067196 (Guan-fu-base F N-oxide)