NP-MRD: Showing NP-Card for chrysoxanthone M (NP0332942)

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Record Information

Version

2.0

Created at

2024-05-02 07:45:07 UTC

Updated at

2024-09-03 04:20:44 UTC

NP-MRD ID

NP0332942

Natural Product DOI

https://doi.org/10.57994/2223

Secondary Accession Numbers

None

Natural Product Identification

Common Name

chrysoxanthone M

Description

Chrysoxanthone M belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. chrysoxanthone M was first documented in 2024 (PMID: 38354306). Based on a literature review very few articles have been published on chrysoxanthone M.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01142310212D          

 48 51  0  0  1  0            999 V2000
   -5.5774   -0.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2953   -1.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4828   -1.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2007   -2.1387    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3882   -2.2820    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9559   -1.0942    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4862   -1.7262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2380   -0.3190    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0505   -0.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7077    0.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9899    1.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8024    1.2315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4596    1.7202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256   -2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2380   -2.1560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5202   -2.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953   -2.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3276   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5151   -2.1387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9848   -2.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6098   -3.0572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1060   -3.0572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7309   -2.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8256   -1.8522    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
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 25 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  2  0  0  0  0
 25 38  1  1  0  0  0
 21 38  1  0  0  0  0
 23 39  2  0  0  0  0
 18 40  2  0  0  0  0
 22 40  1  0  0  0  0
 40 41  1  0  0  0  0
  6 42  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  2  0  0  0  0
  5 46  1  6  0  0  0
  4 47  1  1  0  0  0
  2 48  1  0  0  0  0
M  END


  Mrv2104 01142310212D          

 48 51  0  0  1  0            999 V2000
   -5.5774   -0.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2953   -1.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4828   -1.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2007   -2.1387    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3882   -2.2820    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9559   -1.0942    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4862   -1.7262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2380   -0.3190    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0505   -0.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7077    0.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9899    1.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8024    1.2315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4596    1.7202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256   -2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2380   -2.1560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5202   -2.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953   -2.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3276   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5151   -2.1387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9848   -2.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6098   -3.0572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1060   -3.0572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7309   -2.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8256   -1.8522    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
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 25 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  2  0  0  0  0
 25 38  1  1  0  0  0
 21 38  1  0  0  0  0
 23 39  2  0  0  0  0
 18 40  2  0  0  0  0
 22 40  1  0  0  0  0
 40 41  1  0  0  0  0
  6 42  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  2  0  0  0  0
  5 46  1  6  0  0  0
  4 47  1  1  0  0  0
  2 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332942

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@]1(CC(=O)C2=C(O1)C=CC(=C2O)C1=CC=C(O)C2=C1O[C@@](CC2=O)([C@H](O)[C@@H](C)CC(O)=O)C(=O)OC)[C@H](O)[C@@H](C)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H34O16/c1-13(9-21(36)37)27(41)31(29(43)45-3)12-19(35)24-20(47-31)8-6-15(25(24)40)16-5-7-17(33)23-18(34)11-32(30(44)46-4,48-26(16)23)28(42)14(2)10-22(38)39/h5-8,13-14,27-28,33,40-42H,9-12H2,1-4H3,(H,36,37)(H,38,39)/t13-,14-,27+,28+,31-,32-/m0/s1

> <INCHI_KEY>
AOGFLDVFEAXMQO-PMHDQPJQSA-N

> <FORMULA>
C32H34O16

> <MOLECULAR_WEIGHT>
674.608

> <EXACT_MASS>
674.184685015

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
64.42060034593996

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4R)-4-[(2S)-8-[(2S)-2-[(1R,2S)-3-carboxy-1-hydroxy-2-methylpropyl]-5-hydroxy-2-(methoxycarbonyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl]-5-hydroxy-2-(methoxycarbonyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]-4-hydroxy-3-methylbutanoic acid

> <JCHEM_LOGP>
2.2901499933333325

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.9099348722670126

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3052892250904278

> <JCHEM_PKA_STRONGEST_BASIC>
-3.462387205545095

> <JCHEM_POLAR_SURFACE_AREA>
260.71999999999997

> <JCHEM_REFRACTIVITY>
158.24220000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4R)-4-[(2S)-8-[(2S)-2-[(1R,2S)-3-carboxy-1-hydroxy-2-methylpropyl]-5-hydroxy-2-(methoxycarbonyl)-4-oxo-3H-1-benzopyran-6-yl]-5-hydroxy-2-(methoxycarbonyl)-4-oxo-3H-1-benzopyran-2-yl]-4-hydroxy-3-methylbutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 14-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-JAN-23         0                                  
HETATM    1  O   UNK     0     -10.411  -0.831   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -9.885  -2.278   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.368  -2.545   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.841  -3.992   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.325  -4.260   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -8.002   0.000   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+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       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.518  -2.043   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.508  -3.222   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.044  -0.595   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.561  -0.328   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.054   0.584   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.581   2.031   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       7.098   2.299   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.591   3.211   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.528  -3.757   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.044  -4.025   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.571  -5.472   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.538  -4.937   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -4.345  -4.260   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.828  -3.992   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.838  -5.172   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -4.872  -5.707   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -5.798  -5.707   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -8.831  -5.172   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0     -10.874  -3.457   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   48                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   47                                                  
CONECT    5    4    6   46                                                  
CONECT    6    5    7   11   42                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   17                                                  
CONECT    9    8   10   13                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10    6                                                       
CONECT   12   10                                                            
CONECT   13    9   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16    8   18                                                  
CONECT   18   17   19   40                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   38                                                  
CONECT   22   21   23   40                                                  
CONECT   23   22   24   39                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   34   38                                             
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   25   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34                                                            
CONECT   38   25   21                                                       
CONECT   39   23                                                            
CONECT   40   18   22   41                                                  
CONECT   41   40                                                            
CONECT   42    6   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   42                                                            
CONECT   46    5                                                            
CONECT   47    4                                                            
CONECT   48    2                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₃₄O₁₆

Average Mass

674.6080 Da

Monoisotopic Mass

674.18469 Da

IUPAC Name

(3S,4R)-4-[(2S)-8-[(2S)-2-[(1R,2S)-3-carboxy-1-hydroxy-2-methylpropyl]-5-hydroxy-2-(methoxycarbonyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl]-5-hydroxy-2-(methoxycarbonyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]-4-hydroxy-3-methylbutanoic acid

Traditional Name

(3S,4R)-4-[(2S)-8-[(2S)-2-[(1R,2S)-3-carboxy-1-hydroxy-2-methylpropyl]-5-hydroxy-2-(methoxycarbonyl)-4-oxo-3H-1-benzopyran-6-yl]-5-hydroxy-2-(methoxycarbonyl)-4-oxo-3H-1-benzopyran-2-yl]-4-hydroxy-3-methylbutanoic acid

CAS Registry Number

Not Available

SMILES

COC(=O)[C@]1(CC(=O)C2=C(O1)C=CC(=C2O)C1=CC=C(O)C2=C1O[C@@](CC2=O)([C@H](O)[C@@H](C)CC(O)=O)C(=O)OC)[C@H](O)[C@@H](C)CC(O)=O

InChI Identifier

InChI=1S/C32H34O16/c1-13(9-21(36)37)27(41)31(29(43)45-3)12-19(35)24-20(47-31)8-6-15(25(24)40)16-5-7-17(33)23-18(34)11-32(30(44)46-4,48-26(16)23)28(42)14(2)10-22(38)39/h5-8,13-14,27-28,33,40-42H,9-12H2,1-4H3,(H,36,37)(H,38,39)/t13-,14-,27+,28+,31-,32-/m0/s1

InChI Key

AOGFLDVFEAXMQO-PMHDQPJQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, C3D6O, experimental)	1994762426@qq.com	Nanjing University of Chinese Medicine	Jing Guan	2024-05-02	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
chrysogenum		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Chromone
1-benzopyran
Benzopyran
Chromane
Aryl alkyl ketone
Aryl ketone
Gamma-keto acid
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Dihydropyranone
Beta-hydroxy acid
Alkyl aryl ether
Fatty acyl
Alpha-branched alpha,beta-unsaturated-ketone
Benzenoid
Pyran
Monosaccharide
Keto acid
Hydroxy acid
Beta-hydroxy ketone
Vinylogous acid
Alpha,beta-unsaturated ketone
Methyl ester
Enone
Acryloyl-group
Secondary alcohol
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Carboxylic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
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
logP	2.29	ChemAxon
pKa (Strongest Acidic)	3.31	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	260.72 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	158.24 m³·mol⁻¹	ChemAxon
Polarizability	64.42 Å³	ChemAxon
Number of Rings	4	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

Not Available

Showing NP-Card for chrysoxanthone M (NP0332942)

MOL for NP0332942 (chrysoxanthone M)

3D MOL for NP0332942 (chrysoxanthone M)

3D SDF for NP0332942 (chrysoxanthone M)

3D-SDF for NP0332942 (chrysoxanthone M)

PDB for NP0332942 (chrysoxanthone M)

3D PDB for NP0332942 (chrysoxanthone M)

SMILES for NP0332942 (chrysoxanthone M)

INCHI for NP0332942 (chrysoxanthone M)

Structure for NP0332942 (chrysoxanthone M)

3D Structure for NP0332942 (chrysoxanthone M)