NP-MRD: Showing NP-Card for 3-Isomangostin hydrate formate (NP0138374)

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Record Information

Version

1.0

Created at

2022-05-31 17:56:52 UTC

Updated at

2022-05-31 17:56:52 UTC

NP-MRD ID

NP0138374

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-Isomangostin hydrate formate

Description

3-Isomangostin hydrate formate belongs to the class of organic compounds known as 8-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 8-position. Xanthone is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring that carries a ketone group. Based on a literature review very few articles have been published on 3-Isomangostin hydrate formate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305312219562D          

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571    0.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -0.0433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0716   -0.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0716   -1.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -1.6933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7861   -1.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5006   -1.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2150   -1.6933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9295   -1.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9295   -0.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6440   -0.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6440    0.7817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3584   -0.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0729   -0.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7874   -0.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7874   -1.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5998   -1.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0695   -2.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0729   -1.6933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3584   -1.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6440   -1.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2150   -0.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2150    0.7817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5006   -0.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7861   -0.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7861    0.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5006    1.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5006    2.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3256    2.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756    2.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5006    2.8442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2150    3.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2150    4.0817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 12 14  2  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  8 25  1  0  0  0  0
 25 26  2  0  0  0  0
  4 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
M  END

     RDKit          3D

 64 66  0  0  0  0  0  0  0  0999 V2000
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    3.9728   -2.4754    0.2645 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1576   -0.1704    1.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9195    0.7022    0.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4810    1.3311   -0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2122    1.0744   -0.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6856    1.6513   -1.9060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3965    0.2004   -0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1023   -0.0689   -0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2792    0.4907   -1.5211 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6801   -0.9289    0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9837   -1.2003   -0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5635   -0.5491   -1.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3117    0.7055   -1.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5513    0.7047   -0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0997    2.1643   -0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6606   -0.1144   -0.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3101    0.4328    0.9532 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3308    0.3964    1.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5142    0.6135    1.5260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3743    2.2459   -1.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6825   -0.2635   -0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5263   -0.6541    2.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1198    2.2933   -2.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2073    2.1445   -0.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6031    2.7582    0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3468   -0.6523   -1.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2263    3.2736   -0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 26 52  1  0
M  END


  Mrv1652305312219562D          

 34 36  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571    0.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -0.0433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0716   -0.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0716   -1.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -1.6933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5006   -1.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2150   -1.6933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9295   -0.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6440   -0.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6440    0.7817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0729   -0.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5998   -1.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0695   -2.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6440   -1.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2150   -0.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2150    0.7817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5006   -0.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7861    0.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6756    2.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2150    3.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2150    4.0817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
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 33 34  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0138374

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O.COC1=C(O)C=C2OC3=C(C(O)=C4CCC(C)(C)OC4=C3)C(=O)C2=C1CCC(C)(C)OC=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H28O8.H2O/c1-24(2,31-12-26)8-7-14-19-17(10-15(27)23(14)30-5)32-18-11-16-13(6-9-25(3,4)33-16)21(28)20(18)22(19)29;/h10-12,27-28H,6-9H2,1-5H3;1H2

> <INCHI_KEY>
KQUSCBSXBQXBQP-UHFFFAOYSA-N

> <FORMULA>
C25H30O9

> <MOLECULAR_WEIGHT>
474.506

> <EXACT_MASS>
474.188982546

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
48.67127944892065

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(5,9-dihydroxy-8-methoxy-2,2-dimethyl-6-oxo-2,3,4,6-tetrahydro-1,11-dioxatetracen-7-yl)-2-methylbutan-2-yl formate hydrate

> <JCHEM_LOGP>
4.9242344079999985

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.702155117458917

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.7798102117344525

> <JCHEM_PKA_STRONGEST_BASIC>
-3.702865924090785

> <JCHEM_POLAR_SURFACE_AREA>
111.52000000000001

> <JCHEM_REFRACTIVITY>
120.56199999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-(5,9-dihydroxy-8-methoxy-2,2-dimethyl-6-oxo-3,4-dihydro-1,11-dioxatetracen-7-yl)-2-methylbutan-2-yl formate hydrate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-MAY-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAY-22         0                                  
HETATM    1  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.400   1.459   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.400  -0.081   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       5.734  -0.851   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.734  -2.391   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.400  -3.161   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       7.067  -3.161   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.401  -2.391   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.735  -3.161   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      11.068  -2.391   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.068  -0.851   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.402  -0.081   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      12.402   1.459   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      13.736  -0.851   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.069  -0.081   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.403  -0.851   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.403  -2.391   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.920  -2.123   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.930  -3.838   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      15.069  -3.161   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      13.736  -2.391   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.402  -3.161   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.735  -0.081   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.735   1.459   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.401  -0.851   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.067  -0.081   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.067   1.459   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.401   2.229   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.401   3.769   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.941   3.769   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.861   3.769   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.401   5.309   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       9.735   6.079   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       9.735   7.619   0.000  0.00  0.00           O+0
CONECT    2    3                                                            
CONECT    3    2    4                                                       
CONECT    4    3    5   26                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   25                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   22                                                  
CONECT   11   10   12   23                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   21                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17   21                                                       
CONECT   21   20   14   22                                                  
CONECT   22   21   10                                                       
CONECT   23   11   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23    8   26                                                  
CONECT   26   25    4   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

View in JSmol

Synonyms

Value	Source
3-Isomangostin hydric acid formic acid	Generator

Chemical Formula

C₂₅H₃₀O₉

Average Mass

474.5060 Da

Monoisotopic Mass

474.18898 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

925705-36-8

SMILES

O.COC1=C(O)C=C2OC3=C(C(O)=C4CCC(C)(C)OC4=C3)C(=O)C2=C1CCC(C)(C)OC=O

InChI Identifier

InChI=1S/C25H28O8.H2O/c1-24(2,31-12-26)8-7-14-19-17(10-15(27)23(14)30-5)32-18-11-16-13(6-9-25(3,4)33-16)21(28)20(18)22(19)29;/h10-12,27-28H,6-9H2,1-5H3;1H2

InChI Key

KQUSCBSXBQXBQP-UHFFFAOYSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 8-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 8-position. Xanthone is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring that carries a ketone group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

8-prenylated xanthones

Alternative Parents

Substituents

8-prenylated xanthone
Pyranoxanthone
Pyranochromene
2,2-dimethyl-1-benzopyran
Chromone
Anisole
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Pyranone
Pyran
Benzenoid
Vinylogous acid
Heteroaromatic compound
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26333931

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54584954

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 3-Isomangostin hydrate formate (NP0138374)

MOL for NP0138374 (3-Isomangostin hydrate formate)

3D MOL for NP0138374 (3-Isomangostin hydrate formate)

3D SDF for NP0138374 (3-Isomangostin hydrate formate)

3D-SDF for NP0138374 (3-Isomangostin hydrate formate)

PDB for NP0138374 (3-Isomangostin hydrate formate)

3D PDB for NP0138374 (3-Isomangostin hydrate formate)

SMILES for NP0138374 (3-Isomangostin hydrate formate)

INCHI for NP0138374 (3-Isomangostin hydrate formate)

Structure for NP0138374 (3-Isomangostin hydrate formate)

3D Structure for NP0138374 (3-Isomangostin hydrate formate)