NP-MRD: Showing NP-Card for chrysoxanthone P (NP0332945)

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Record Information

Version

2.0

Created at

2024-05-02 07:46:32 UTC

Updated at

2024-09-03 04:20:44 UTC

NP-MRD ID

NP0332945

Natural Product DOI

https://doi.org/10.57994/2226

Secondary Accession Numbers

None

Natural Product Identification

Common Name

chrysoxanthone P

Description

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

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01142310232D          

 49 53  0  0  1  0            999 V2000
   -5.6636   -4.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3815   -3.3935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5690   -3.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    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
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   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
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   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
    0.0000   -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
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4256    0.3627    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2380    0.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953    0.9947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1774    1.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6471    2.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293    3.1772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7418    3.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8347    2.2587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0828    0.8515    0.0000 C   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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559   -0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4862    0.0762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2986   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2380   -1.3310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0993   -2.3317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6028   -1.6729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6927   -2.9048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4212   -2.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2779   -1.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4609   -1.5902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0736   -0.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1627   -2.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0387   -3.8822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  4  8  1  1  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  6 15  1  0  0  0  0
  9 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 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
 16 22  1  0  0  0  0
 20 23  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 25 26  1  1  0  0  0
 25 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
 30 31  1  0  0  0  0
 29 32  2  0  0  0  0
 27 33  1  1  0  0  0
 24 34  1  6  0  0  0
 34 35  1  0  0  0  0
 19 35  1  0  0  0  0
 35 36  2  0  0  0  0
 24 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  2  0  0  0  0
 41  4  1  1  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 46 45  1  0  0  0  0
 41 46  1  0  0  0  0
 46 47  1  6  0  0  0
 44 48  2  0  0  0  0
  3 49  2  0  0  0  0
M  END


  Mrv2104 01142310232D          

 49 53  0  0  1  0            999 V2000
   -5.6636   -4.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3815   -3.3935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5690   -3.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    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
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   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
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   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
    0.0000   -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
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4256    0.3627    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2380    0.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953    0.9947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1774    1.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6471    2.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293    3.1772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7418    3.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8347    2.2587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0828    0.8515    0.0000 C   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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559   -0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4862    0.0762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2986   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2380   -1.3310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0993   -2.3317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6028   -1.6729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6927   -2.9048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4212   -2.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2779   -1.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4609   -1.5902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0736   -0.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1627   -2.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0387   -3.8822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  4  8  1  1  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  6 15  1  0  0  0  0
  9 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 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
 16 22  1  0  0  0  0
 20 23  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 25 26  1  1  0  0  0
 25 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
 30 31  1  0  0  0  0
 29 32  2  0  0  0  0
 27 33  1  1  0  0  0
 24 34  1  6  0  0  0
 34 35  1  0  0  0  0
 19 35  1  0  0  0  0
 35 36  2  0  0  0  0
 24 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  2  0  0  0  0
 41  4  1  1  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 46 45  1  0  0  0  0
 41 46  1  0  0  0  0
 46 47  1  6  0  0  0
 44 48  2  0  0  0  0
  3 49  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332945

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(OC(=O)C[C@@H]1C)[C@]1(CC(=O)C2=C(O)C(=CC=C2O1)C1=C(O)C2=C(O[C@@](CC2=O)([C@H](O)[C@@H](C)CC(=O)OC)C(=O)OC)C=C1)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C33H34O15/c1-14(10-22(36)43-3)28(40)32(30(41)44-4)12-18(34)24-20(47-32)8-6-16(26(24)38)17-7-9-21-25(27(17)39)19(35)13-33(48-21,31(42)45-5)29-15(2)11-23(37)46-29/h6-9,14-15,28-29,38-40H,10-13H2,1-5H3/t14-,15-,28+,29-,32-,33+/m0/s1

> <INCHI_KEY>
CDRXXQLYSTVHDM-NJOWJDOCSA-N

> <FORMULA>
C33H34O15

> <MOLECULAR_WEIGHT>
670.62

> <EXACT_MASS>
670.189770395

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
66.40821194263144

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2R)-5-hydroxy-6-[(2S)-5-hydroxy-2-[(1R,2S)-1-hydroxy-4-methoxy-2-methyl-4-oxobutyl]-2-(methoxycarbonyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl]-2-[(2S,3S)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3,4-dihydro-2H-1-benzopyran-2-carboxylate

> <JCHEM_LOGP>
3.100515174

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.156176125185434

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.977957824408904

> <JCHEM_PKA_STRONGEST_BASIC>
-3.462391344968768

> <JCHEM_POLAR_SURFACE_AREA>
218.48999999999998

> <JCHEM_REFRACTIVITY>
159.51910000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2R)-5-hydroxy-6-[(2S)-5-hydroxy-2-[(1R,2S)-1-hydroxy-4-methoxy-2-methyl-4-oxobutyl]-2-(methoxycarbonyl)-4-oxo-3H-1-benzopyran-6-yl]-2-[(2S,3S)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3H-1-benzopyran-2-carboxylate

> <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  C   UNK     0     -10.572  -7.782   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -10.045  -6.335   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -8.529  -6.067   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000  -0.000   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  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.528   0.677   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.044   0.945   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.538   1.857   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.065   3.304   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.075   4.484   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.601   5.931   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.118   6.198   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.558   4.216   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.021   1.589   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       5.518  -1.037   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.508   0.142   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.024  -0.125   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       6.044  -2.485   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -9.519  -4.353   0.000  0.00  0.00           C+0
HETATM   42  H   UNK     0      -8.592  -3.123   0.000  0.00  0.00           H+0
HETATM   43  O   UNK     0     -10.626  -5.422   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0     -11.986  -4.699   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -11.719  -3.183   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -10.194  -2.968   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -9.471  -1.609   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0     -13.370  -5.374   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -7.539  -7.247   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   49                                                  
CONECT    4    3    5    8   41                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6                                                            
CONECT    8    4    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    6    9                                                  
CONECT   16   12   17   22                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   35                                                  
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   16                                                       
CONECT   23   20   24                                                       
CONECT   24   23   25   34   37                                             
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29                                                            
CONECT   33   27                                                            
CONECT   34   24   35                                                       
CONECT   35   34   19   36                                                  
CONECT   36   35                                                            
CONECT   37   24   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37                                                            
CONECT   41    4   42   43   46                                             
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   48                                                  
CONECT   45   44   46                                                       
CONECT   46   45   41   47                                                  
CONECT   47   46                                                            
CONECT   48   44                                                            
CONECT   49    3                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₃₄O₁₅

Average Mass

670.6200 Da

Monoisotopic Mass

670.18977 Da

IUPAC Name

methyl (2R)-5-hydroxy-6-[(2S)-5-hydroxy-2-[(1R,2S)-1-hydroxy-4-methoxy-2-methyl-4-oxobutyl]-2-(methoxycarbonyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl]-2-[(2S,3S)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3,4-dihydro-2H-1-benzopyran-2-carboxylate

Traditional Name

methyl (2R)-5-hydroxy-6-[(2S)-5-hydroxy-2-[(1R,2S)-1-hydroxy-4-methoxy-2-methyl-4-oxobutyl]-2-(methoxycarbonyl)-4-oxo-3H-1-benzopyran-6-yl]-2-[(2S,3S)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3H-1-benzopyran-2-carboxylate

CAS Registry Number

Not Available

SMILES

[H][C@@]1(OC(=O)C[C@@H]1C)[C@]1(CC(=O)C2=C(O)C(=CC=C2O1)C1=C(O)C2=C(O[C@@](CC2=O)([C@H](O)[C@@H](C)CC(=O)OC)C(=O)OC)C=C1)C(=O)OC

InChI Identifier

InChI=1S/C33H34O15/c1-14(10-22(36)43-3)28(40)32(30(41)44-4)12-18(34)24-20(47-32)8-6-16(26(24)38)17-7-9-21-25(27(17)39)19(35)13-33(48-21,31(42)45-5)29-15(2)11-23(37)46-29/h6-9,14-15,28-29,38-40H,10-13H2,1-5H3/t14-,15-,28+,29-,32-,33+/m0/s1

InChI Key

CDRXXQLYSTVHDM-NJOWJDOCSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D_DEPT NMR	¹³C NMR Spectrum (1D, 126 MHz, CDCl3, 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
Fatty alcohol ester
Chromone
1-benzopyran
Benzopyran
Chromane
Aryl alkyl ketone
Aryl ketone
Gamma-keto acid
1-hydroxy-4-unsubstituted benzenoid
Fatty acid methyl ester
Fatty acid ester
Dihydropyranone
Beta-hydroxy acid
Alkyl aryl ether
Fatty acyl
Alpha-branched alpha,beta-unsaturated-ketone
Benzenoid
Pyran
Oxane
Monosaccharide
Keto acid
Hydroxy acid
Gamma butyrolactone
Beta-hydroxy ketone
Vinylogous acid
Alpha,beta-unsaturated ketone
Methyl ester
Tetrahydrofuran
Enone
Acryloyl-group
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
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	3.1	ChemAxon
pKa (Strongest Acidic)	7.98	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	218.49 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	159.52 m³·mol⁻¹	ChemAxon
Polarizability	66.41 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

Not Available

Showing NP-Card for chrysoxanthone P (NP0332945)

MOL for NP0332945 (chrysoxanthone P)

3D MOL for NP0332945 (chrysoxanthone P)

3D SDF for NP0332945 (chrysoxanthone P)

3D-SDF for NP0332945 (chrysoxanthone P)

PDB for NP0332945 (chrysoxanthone P)

3D PDB for NP0332945 (chrysoxanthone P)

SMILES for NP0332945 (chrysoxanthone P)

INCHI for NP0332945 (chrysoxanthone P)

Structure for NP0332945 (chrysoxanthone P)

3D Structure for NP0332945 (chrysoxanthone P)