NP-MRD: Showing NP-Card for Tenuistones A (NP0351227)

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Record Information

Version

2.0

Created at

2025-06-28 17:38:41 UTC

Updated at

2025-10-12 03:41:08 UTC

NP-MRD ID

NP0351227

Natural Product DOI

https://doi.org/10.57994/4217

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tenuistones A

Description

Based on a literature review very few articles have been published on Tenuistones A.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01022310482D          

 49 53  0  0  1  0            999 V2000
   -0.5865   -6.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1279   -6.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8424   -6.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5569   -6.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2713   -6.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2713   -5.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5569   -4.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5569   -4.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9858   -4.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7003   -5.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4147   -4.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4147   -4.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1292   -5.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8437   -4.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5582   -5.3159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.5582   -6.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8437   -6.5534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8424   -7.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1279   -7.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5865   -7.7909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5865   -8.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 34 37  2  0  0  0  0
 13 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  2  0  0  0  0
 10 42  1  0  0  0  0
 42 43  1  0  0  0  0
  5 43  1  0  0  0  0
  9 44  2  0  0  0  0
  4 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
  2 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END


  Mrv2104 01022310482D          

 49 53  0  0  1  0            999 V2000
   -0.5865   -6.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1279   -6.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8424   -6.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5569   -6.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2713   -6.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2713   -5.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5569   -4.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5569   -4.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9858   -4.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3673   -5.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7423   -4.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0245   -3.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942   -2.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7764   -2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8029   -4.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6154   -4.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1457   -3.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9582   -3.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0528   -4.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5569   -7.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8424   -7.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1279   -7.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5865   -7.7909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5865   -8.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 16 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
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 26 32  1  0  0  0  0
 25 33  2  0  0  0  0
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 13 38  2  0  0  0  0
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 10 42  1  0  0  0  0
 42 43  1  0  0  0  0
  5 43  1  0  0  0  0
  9 44  2  0  0  0  0
  4 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
  2 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0351227

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@@H](OC1=C(OC)C=C2OC(=C(OC)C(=O)C2=C1O)C1=CC=C(OC)C(O)=C1)[C@@]1(CC=C(C)C)CC(=O)C2=CC(C)=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H36O12/c1-18(2)12-13-37(17-24(39)22-14-19(3)8-10-21(22)34(37)42)35(36(43)47-7)49-32-27(45-5)16-26-28(29(32)40)30(41)33(46-6)31(48-26)20-9-11-25(44-4)23(38)15-20/h8-12,14-16,35,38,40H,13,17H2,1-7H3/t35-,37+/m1/s1

> <INCHI_KEY>
LUNJEOSKKVEKBY-BZFILIQBSA-N

> <FORMULA>
C37H36O12

> <MOLECULAR_WEIGHT>
672.683

> <EXACT_MASS>
672.220676599

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
69.82673649812568

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2S)-2-{[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-dimethoxy-4-oxo-4H-chromen-6-yl]oxy}-2-[(2R)-6-methyl-2-(3-methylbut-2-en-1-yl)-1,4-dioxo-1,2,3,4-tetrahydronaphthalen-2-yl]acetate

> <JCHEM_LOGP>
5.441200158000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.482529370495024

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.661373567131703

> <JCHEM_PKA_STRONGEST_BASIC>
-4.330305597281363

> <JCHEM_POLAR_SURFACE_AREA>
164.11999999999998

> <JCHEM_REFRACTIVITY>
179.58509999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2S)-2-{[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-dimethoxy-4-oxochromen-6-yl]oxy}-2-[(2R)-6-methyl-2-(3-methylbut-2-en-1-yl)-1,4-dioxo-3H-naphthalen-2-yl]acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-JAN-23         0                                  
HETATM    1  O   UNK     0      -1.095 -11.463   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.239 -12.233   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.572 -11.463   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.906 -12.233   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.240 -11.463   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.240  -9.923   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.906  -9.153   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.906  -7.613   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.574  -9.153   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.907  -9.923   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.241  -9.153   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.241  -7.613   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       9.575  -9.923   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      10.908  -9.153   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      12.242  -9.923   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.576  -9.153   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.102 -10.600   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.619 -10.868   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      16.146 -12.315   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      12.586  -7.973   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.112  -6.526   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.123  -5.347   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.606  -5.614   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.649  -3.899   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.565  -7.973   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.082  -8.241   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.072  -7.061   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.589  -7.329   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      19.115  -8.776   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      20.632  -9.043   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.125  -9.955   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.609  -9.688   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      14.039  -6.526   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      12.242 -11.463   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      13.576 -12.233   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      13.576 -13.773   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      11.616 -12.870   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       9.575 -11.463   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      10.908 -12.233   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      10.908 -13.773   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.241 -12.233   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.907 -11.463   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       5.574 -12.233   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       5.574  -7.613   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       2.906 -13.773   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.572 -14.543   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.239 -13.773   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -1.095 -14.543   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -1.095 -16.083   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   47                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   45                                                  
CONECT    5    4    6   43                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    6   10   44                                                  
CONECT   10    9   11   42                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   38                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   34                                                  
CONECT   16   15   17   20   25                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   32                                                  
CONECT   19   18                                                            
CONECT   20   16   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   16   26   33                                                  
CONECT   26   25   27   32                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   18   26                                                  
CONECT   33   25                                                            
CONECT   34   15   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34                                                            
CONECT   38   13   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   38   42                                                       
CONECT   42   41   10   43                                                  
CONECT   43   42    5                                                       
CONECT   44    9                                                            
CONECT   45    4   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46    2   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₃₆O₁₂

Average Mass

672.6830 Da

Monoisotopic Mass

672.22068 Da

IUPAC Name

methyl (2S)-2-{[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-dimethoxy-4-oxo-4H-chromen-6-yl]oxy}-2-[(2R)-6-methyl-2-(3-methylbut-2-en-1-yl)-1,4-dioxo-1,2,3,4-tetrahydronaphthalen-2-yl]acetate

Traditional Name

methyl (2S)-2-{[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-dimethoxy-4-oxochromen-6-yl]oxy}-2-[(2R)-6-methyl-2-(3-methylbut-2-en-1-yl)-1,4-dioxo-3H-naphthalen-2-yl]acetate

CAS Registry Number

Not Available

SMILES

COC(=O)[C@@H](OC1=C(OC)C=C2OC(=C(OC)C(=O)C2=C1O)C1=CC=C(OC)C(O)=C1)[C@@]1(CC=C(C)C)CC(=O)C2=CC(C)=CC=C2C1=O

InChI Identifier

InChI=1S/C37H36O12/c1-18(2)12-13-37(17-24(39)22-14-19(3)8-10-21(22)34(37)42)35(36(43)47-7)49-32-27(45-5)16-26-28(29(32)40)30(41)33(46-6)31(48-26)20-9-11-25(44-4)23(38)15-20/h8-12,14-16,35,38,40H,13,17H2,1-7H3/t35-,37+/m1/s1

InChI Key

LUNJEOSKKVEKBY-BZFILIQBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	yzy620411@163.com	ShenZhen Technology university	Zhiying Liu	2025-06-12	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	yzy620411@163.com	ShenZhen Technology university	Zhiying Liu	2025-06-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	yzy620411@163.com	ShenZhen Technology university	Zhiying Liu	2025-06-12	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	yzy620411@163.com	ShenZhen Technology university	Zhiying Liu	2025-06-12	View Spectrum
DEPT NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	yzy620411@163.com	ShenZhen Technology university	Zhiying Liu	2025-06-12	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	yzy620411@163.com	ShenZhen Technology university	Zhiying Liu	2025-06-12	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	yzy620411@163.com	ShenZhen Technology university	Zhiying Liu	2025-06-12	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

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
logP	5.44	ChemAxon
pKa (Strongest Acidic)	7.66	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	164.12 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	179.59 m³·mol⁻¹	ChemAxon
Polarizability	69.83 Å³	ChemAxon
Number of Rings	5	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Tenuistones A (NP0351227)

MOL for NP0351227 (Tenuistones A)

3D MOL for NP0351227 (Tenuistones A)

3D SDF for NP0351227 (Tenuistones A)

3D-SDF for NP0351227 (Tenuistones A)

PDB for NP0351227 (Tenuistones A)

3D PDB for NP0351227 (Tenuistones A)

SMILES for NP0351227 (Tenuistones A)

INCHI for NP0351227 (Tenuistones A)

Structure for NP0351227 (Tenuistones A)

3D Structure for NP0351227 (Tenuistones A)