NP-MRD: Showing NP-Card for Dalbinol (NP0351619)

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Record Information

Version

2.0

Created at

2025-09-30 19:10:52 UTC

Updated at

2025-10-01 01:00:55 UTC

NP-MRD ID

NP0351619

Natural Product DOI

https://doi.org/10.57994/4677

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dalbinol

Description

Dalbinol was first documented in 2024 (PMID: 39255387).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 04062312222D          

 31 35  0  0  1  0            999 V2000
    6.8359   -1.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8484   -0.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5691    0.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2772   -0.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1403    0.0524    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3816   -0.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390    0.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2623    1.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8607    1.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0358    1.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6125    1.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5908   -0.3458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7659   -0.3333    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3425   -1.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5176   -1.0288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1161   -0.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2912   -0.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1104    0.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9353    0.4376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3587   -0.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3129    1.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0887    1.8538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3346    2.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1378    1.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5394    0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    0.3874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9627    1.1081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7876    1.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3860    1.8162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666    0.8741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  2  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 17 26  1  0  0  0  0
 27 26  1  0  0  0  0
 14 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 11 29  1  0  0  0  0
 29 30  2  0  0  0  0
  8 31  1  0  0  0  0
  5 31  1  0  0  0  0
M  END


  Mrv2104 04062312222D          

 31 35  0  0  1  0            999 V2000
    6.8359   -1.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8484   -0.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5691    0.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2772   -0.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1403    0.0524    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3816   -0.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390    0.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2623    1.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8607    1.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0358    1.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6125    1.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5908   -0.3458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7659   -0.3333    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3425   -1.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5176   -1.0288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1161   -0.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2912   -0.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1104    0.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9353    0.4376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3587   -0.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3129    1.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0887    1.8538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3346    2.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1378    1.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5394    0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    0.3874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9627    1.1081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7876    1.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3860    1.8162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666    0.8741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  2  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 17 26  1  0  0  0  0
 27 26  1  0  0  0  0
 14 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 11 29  1  0  0  0  0
 29 30  2  0  0  0  0
  8 31  1  0  0  0  0
  5 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0351619

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(OC)C=C2C(OC[C@H]3OC4=C(C=CC5=C4C[C@@H](O5)C(=C)CO)C(=O)[C@@]23O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H22O8/c1-11(9-24)16-6-13-15(30-16)5-4-12-21(13)31-20-10-29-17-8-19(28-3)18(27-2)7-14(17)23(20,26)22(12)25/h4-5,7-8,16,20,24,26H,1,6,9-10H2,2-3H3/t16-,20-,23-/m1/s1

> <INCHI_KEY>
MYQAATJJIDGOMQ-AYPBNUJASA-N

> <FORMULA>
C23H22O8

> <MOLECULAR_WEIGHT>
426.421

> <EXACT_MASS>
426.131467668

$$$$

HEADER    PROTEIN                                 06-APR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-23         0                                  
HETATM    1  C   UNK     0      12.760  -2.232   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.784  -0.692   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.129   0.057   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      15.451  -0.733   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      11.462   0.098   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.046  -0.507   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.033   0.653   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.823   1.975   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.073   3.320   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.534   3.343   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.743   2.022   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.493   0.676   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.703  -0.645   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.163  -0.622   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.373  -1.944   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.833  -1.920   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.083  -0.575   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.543  -0.552   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.206   0.793   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.746   0.817   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.536  -0.505   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.584   2.115   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.166   3.460   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.625   4.782   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.124   2.092   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.874   0.747   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.413   0.723   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.664   2.068   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.204   2.045   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.454   3.390   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      11.324   1.632   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6   31                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9   31                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   29                                                  
CONECT   12   11    7   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   27                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   26                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26                                                       
CONECT   26   25   17   27                                                  
CONECT   27   26   14   28   29                                             
CONECT   28   27                                                            
CONECT   29   27   11   30                                                  
CONECT   30   29                                                            
CONECT   31    8    5                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₂₂O₈

Average Mass

426.4210 Da

Monoisotopic Mass

426.13147 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C=C2C(OC[C@H]3OC4=C(C=CC5=C4C[C@@H](O5)C(=C)CO)C(=O)[C@@]23O)=C1

InChI Identifier

InChI=1S/C23H22O8/c1-11(9-24)16-6-13-15(30-16)5-4-12-21(13)31-20-10-29-17-8-19(28-3)18(27-2)7-14(17)23(20,26)22(12)25/h4-5,7-8,16,20,24,26H,1,6,9-10H2,2-3H3/t16-,20-,23-/m1/s1

InChI Key

MYQAATJJIDGOMQ-AYPBNUJASA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	mate.erdelyi@kemi.uu.se	Uppsala University	Mate Erdelyi	2025-09-30	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	mate.erdelyi@kemi.uu.se	Uppsala University	Mate Erdelyi	2025-09-30	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	mate.erdelyi@kemi.uu.se	Uppsala University	Mate Erdelyi	2025-09-30	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	mate.erdelyi@kemi.uu.se	Uppsala University	Mate Erdelyi	2025-09-30	View Spectrum
TOCSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	mate.erdelyi@kemi.uu.se	Uppsala University	Mate Erdelyi	2025-09-30	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CD3OD, experimental)	mate.erdelyi@kemi.uu.se	Uppsala University	Mate Erdelyi	2025-09-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD3OD, experimental)	mate.erdelyi@kemi.uu.se	Uppsala University	Mate Erdelyi	2025-09-30	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Dahlbergia gloveri		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

Showing NP-Card for Dalbinol (NP0351619)

MOL for NP0351619 (Dalbinol)

3D MOL for NP0351619 (Dalbinol)

3D SDF for NP0351619 (Dalbinol)

3D-SDF for NP0351619 (Dalbinol)

PDB for NP0351619 (Dalbinol)

3D PDB for NP0351619 (Dalbinol)

SMILES for NP0351619 (Dalbinol)

INCHI for NP0351619 (Dalbinol)

Structure for NP0351619 (Dalbinol)

3D Structure for NP0351619 (Dalbinol)