NP-MRD: Showing NP-Card for hypoglaunine b (NP0155382)

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Record Information

Version

2.0

Created at

2022-09-02 12:25:54 UTC

Updated at

2022-09-02 12:25:54 UTC

NP-MRD ID

NP0155382

Secondary Accession Numbers

None

Natural Product Identification

Common Name

hypoglaunine b

Description

hypoglaunine b is found in Tripterygium hypoglaucum and Tripterygium wilfordii.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022214252D          

 62 67  0  0  1  0            999 V2000
   -2.7607   -3.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5663   -2.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6494    0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5042    0.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1170    3.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 18 23  1  0  0  0  0
  6 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 17 25  1  0  0  0  0
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 45 60  1  0  0  0  0
 23 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  1  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309022214252D          

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M  END
> <DATABASE_ID>
NP0155382

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C2=CC=NC=C2C(=O)OC[C@]2(C)O[C@]34[C@H](OC(C)=O)[C@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]3(COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(=O)C2=CC=CO2)[C@H](OC(=O)C1(C)O)[C@]4(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C41H47NO20/c1-18-24-12-13-42-15-25(24)34(48)55-16-37(7)27-28(56-20(3)44)32(58-22(5)46)40(17-54-19(2)43)33(59-23(6)47)29(60-35(49)26-11-10-14-53-26)31(61-36(50)38(18,8)51)39(9,52)41(40,62-37)30(27)57-21(4)45/h10-15,18,27-33,51-52H,16-17H2,1-9H3/t18?,27-,28-,29+,30?,31+,32-,33+,37+,38?,39+,40-,41+/m1/s1

> <INCHI_KEY>
JXQXTWWCCNHEQZ-ACLKEIAGSA-N

> <FORMULA>
C41H47NO20

> <MOLECULAR_WEIGHT>
873.814

> <EXACT_MASS>
873.269142917

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
83.32113901181607

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-19,21,22,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-14,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0^{1,20}.0^{3,23}.0^{7,12}]pentacosa-7,9,11-trien-18-yl furan-2-carboxylate

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
-0.16177354933333504

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.846365173026811

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.08852036604892

> <JCHEM_PKA_STRONGEST_BASIC>
3.175458668513656

> <JCHEM_POLAR_SURFACE_AREA>
286.12

> <JCHEM_REFRACTIVITY>
197.80989999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-19,21,22,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-14,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0^{1,20}.0^{3,23}.0^{7,12}]pentacosa-7,9,11-trien-18-yl furan-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.153  -6.284   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.790  -4.481   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -6.257  -3.699   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -3.139  -3.581   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.881  -2.545   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.331  -2.035   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.433  -0.839   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.303  -0.356   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.946   0.769   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.541   0.350   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.873   2.131   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.309   0.600   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.400   2.515   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.179   4.284   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.085   5.643   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.166   5.529   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.705   0.920   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.952  -0.459   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.331   0.930   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.988   1.657   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.464   0.995   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.655   3.371   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.296  -1.721   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.677  -0.763   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.317   0.847   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.777   2.385   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.124   2.219   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.694   2.205   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.922   1.222   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.683   2.658   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.789  -0.085   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.953   0.923   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       9.409   0.419   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       9.700  -1.093   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.536  -2.101   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.081  -1.597   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.757  -3.156   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.230  -3.870   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.844  -4.433   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.292  -5.231   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       6.183  -6.073   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       4.513  -5.263   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.656  -6.895   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       2.950  -5.423   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       1.688  -4.465   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.140  -4.688   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       0.647  -6.314   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       0.793  -8.007   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       1.994  -9.094   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -0.473  -9.074   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -0.145 -10.578   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -1.474 -11.355   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -2.624 -10.331   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -2.005  -8.921   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -0.854  -3.501   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -2.641  -4.453   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -4.050  -5.430   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -3.599  -6.925   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -5.891  -5.329   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       2.205  -2.995   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       3.512  -3.763   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       3.506  -2.127   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   23   55                                             
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   12   18   25                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   18    6   24   60                                             
CONECT   24   23   25                                                       
CONECT   25   24   17   26   27                                             
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   31   37                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46   60                                                  
CONECT   46   45   47   55                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   54                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   50                                                       
CONECT   55   46    6   56                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60   45   23   61   62                                             
CONECT   61   60                                                            
CONECT   62   60                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  134    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₄₇NO₂₀

Average Mass

873.8140 Da

Monoisotopic Mass

873.26914 Da

IUPAC Name

(1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-19,21,22,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-14,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0^{1,20}.0^{3,23}.0^{7,12}]pentacosa-7,9,11-trien-18-yl furan-2-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1C2=CC=NC=C2C(=O)OC[C@]2(C)O[C@]34[C@H](OC(C)=O)[C@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]3(COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(=O)C2=CC=CO2)[C@H](OC(=O)C1(C)O)[C@]4(C)O

InChI Identifier

InChI=1S/C41H47NO20/c1-18-24-12-13-42-15-25(24)34(48)55-16-37(7)27-28(56-20(3)44)32(58-22(5)46)40(17-54-19(2)43)33(59-23(6)47)29(60-35(49)26-11-10-14-53-26)31(61-36(50)38(18,8)51)39(9,52)41(40,62-37)30(27)57-21(4)45/h10-15,18,27-33,51-52H,16-17H2,1-9H3/t18?,27-,28-,29+,30?,31+,32-,33+,37+,38?,39+,40-,41+/m1/s1

InChI Key

JXQXTWWCCNHEQZ-ACLKEIAGSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Tripterygium hypoglaucum	LOTUS Database	35616633
Tripterygium wilfordii	LOTUS Database	35616633

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	1.94	ALOGPS
logP	-0.16	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	12.09	ChemAxon
pKa (Strongest Basic)	3.18	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	286.12 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	197.81 m³·mol⁻¹	ChemAxon
Polarizability	83.32 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for hypoglaunine b (NP0155382)

MOL for NP0155382 (hypoglaunine b)

3D MOL for NP0155382 (hypoglaunine b)

3D SDF for NP0155382 (hypoglaunine b)

3D-SDF for NP0155382 (hypoglaunine b)

PDB for NP0155382 (hypoglaunine b)

3D PDB for NP0155382 (hypoglaunine b)

SMILES for NP0155382 (hypoglaunine b)

INCHI for NP0155382 (hypoglaunine b)

Structure for NP0155382 (hypoglaunine b)

3D Structure for NP0155382 (hypoglaunine b)