NP-MRD: Showing NP-Card for Hazaleanin B (NP0353382)

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Record Information

Version

2.0

Created at

2026-02-21 00:49:55 UTC

Updated at

2026-02-21 04:01:23 UTC

NP-MRD ID

NP0353382

Natural Product DOI

https://doi.org/10.57994/7857

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Hazaleanin B

Description

Hazaleanin B was first documented in 2020 (PMID: 33001647).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03212322022D          

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M  END


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M  END
> <DATABASE_ID>
NP0353382

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\C(=O)OC[C@H]2O[C@@H](OC[C@H]3[C@H](CO)CC4=CC(OC)=C(O)C(OC)=C4[C@@H]3C3=CC(OC)=C(O)C(OC)=C3)[C@H](O)[C@@H](O)[C@@H]2O)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C39H48O17/c1-48-23-9-18(10-24(49-2)32(23)42)7-8-29(41)54-17-28-34(44)36(46)37(47)39(56-28)55-16-22-21(15-40)11-19-12-27(52-5)35(45)38(53-6)31(19)30(22)20-13-25(50-3)33(43)26(14-20)51-4/h7-10,12-14,21-22,28,30,34,36-37,39-40,42-47H,11,15-17H2,1-6H3/b8-7+/t21-,22-,28+,30+,34+,36-,37+,39+/m0/s1

> <INCHI_KEY>
OVJNGAIUQCAROV-IQQOOQFNSA-N

> <FORMULA>
C39H48O17

> <MOLECULAR_WEIGHT>
788.796

> <EXACT_MASS>
788.289150086

$$$$

HEADER    PROTEIN                                 21-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-MAR-23         0                                  
HETATM    1  C   UNK     0     -13.337 -12.320   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -12.003 -11.550   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -10.669 -12.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.336 -11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -9.336 -16.170   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0     -10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0     -12.003 -14.630   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   55                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   51                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   50                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   49                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   49                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   37                                                  
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26                                                       
CONECT   26   25   27   36                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   26   37                                                  
CONECT   37   36   21   38                                                  
CONECT   38   37   39   48                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   40   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   48                                                  
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48   45   38                                                       
CONECT   49   18   11                                                       
CONECT   50    8                                                            
CONECT   51    5   52                                                       
CONECT   52   51   53   55                                                  
CONECT   53   52   54                                                       
CONECT   54   53                                                            
CONECT   55   52    3   56                                                  
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₄₈O₁₇

Average Mass

788.7960 Da

Monoisotopic Mass

788.28915 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(=O)OC[C@H]2O[C@@H](OC[C@H]3[C@H](CO)CC4=CC(OC)=C(O)C(OC)=C4[C@@H]3C3=CC(OC)=C(O)C(OC)=C3)[C@H](O)[C@@H](O)[C@@H]2O)=CC(OC)=C1O

InChI Identifier

InChI=1S/C39H48O17/c1-48-23-9-18(10-24(49-2)32(23)42)7-8-29(41)54-17-28-34(44)36(46)37(47)39(56-28)55-16-22-21(15-40)11-19-12-27(52-5)35(45)38(53-6)31(19)30(22)20-13-25(50-3)33(43)26(14-20)51-4/h7-10,12-14,21-22,28,30,34,36-37,39-40,42-47H,11,15-17H2,1-6H3/b8-7+/t21-,22-,28+,30+,34+,36-,37+,39+/m0/s1

InChI Key

OVJNGAIUQCAROV-IQQOOQFNSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 500.13, Methanol-d4, simulated)	[email protected]	Not Available	Not Available	2026-02-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125.77, Methanol-d4, simulated)	[email protected]	Not Available	Not Available	2026-02-21	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Toddalia asiatica		Not Available

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

External Links

Not Available

References

General References

DOI: 10.1021/acs.jnatprod.0c00564

Showing NP-Card for Hazaleanin B (NP0353382)

MOL for NP0353382 (Hazaleanin B)

3D MOL for NP0353382 (Hazaleanin B)

3D SDF for NP0353382 (Hazaleanin B)

3D-SDF for NP0353382 (Hazaleanin B)

PDB for NP0353382 (Hazaleanin B)

3D PDB for NP0353382 (Hazaleanin B)

SMILES for NP0353382 (Hazaleanin B)

INCHI for NP0353382 (Hazaleanin B)

Structure for NP0353382 (Hazaleanin B)

3D Structure for NP0353382 (Hazaleanin B)