Np mrd loader

Showing NP-Card for chrysoxanthone H (NP0332937)

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Record Information
Version2.0
Created at2024-05-02 07:42:46 UTC
Updated at2024-09-03 04:20:43 UTC
NP-MRD IDNP0332937
Natural Product DOIhttps://doi.org/10.57994/2218
Secondary Accession NumbersNone
Natural Product Identification
Common Namechrysoxanthone H
Description chrysoxanthone H was first documented in 2024 (PMID: 38354306). Based on a literature review very few articles have been published on chrysoxanthone H.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0332937 (chrysoxanthone H)


  Mrv2104 01142310192D          

 46 51  0  0  1  0            999 V2000
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7171   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0526  -10.2412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9513   -5.0213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
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 29 30  1  0  0  0  0
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 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
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 41 44  2  0  0  0  0
 40 45  1  0  0  0  0
 30 45  1  0  0  0  0
 32 46  2  0  0  0  0
M  END
Download

3D MOL for NP0332937 (chrysoxanthone H)

Download
3D SDF for NP0332937 (chrysoxanthone H)

  Mrv2104 01142310192D          

 46 51  0  0  1  0            999 V2000
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7171   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0526  -10.2412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9513   -5.0213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  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
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  6  0  0  0
 16 14  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 10  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
 18 23  1  0  0  0  0
  7 23  1  0  0  0  0
  9 24  2  0  0  0  0
  8 25  2  0  0  0  0
  4 25  1  0  0  0  0
 25 26  1  0  0  0  0
  3 27  2  0  0  0  0
 27 28  1  0  0  0  0
  2 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 37  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 33  1  0  0  0  0
 40 41  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 41 44  2  0  0  0  0
 40 45  1  0  0  0  0
 30 45  1  0  0  0  0
 32 46  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332937

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@@]12OC3=C(C(O)=C(C(C)=C3)C3=CC=C4O[C@]5([C@@H](O)[C@@H](C)CC(O)=C5C(=O)C4=C3O)C(=O)OC)C(=O)C1=C(O)CC[C@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C32H30O14/c1-11-10-17-21(27(39)22-14(33)6-8-18(35)31(22,46-17)29(41)43-3)25(37)19(11)13-5-7-16-20(24(13)36)26(38)23-15(34)9-12(2)28(40)32(23,45-16)30(42)44-4/h5,7,10,12,18,28,33-37,40H,6,8-9H2,1-4H3/t12-,18+,28-,31-,32+/m0/s1

> <INCHI_KEY>
OZRXTHHVZWYBLI-JBWXHTTJSA-N

> <FORMULA>
C32H30O14

> <MOLECULAR_WEIGHT>
638.578

> <EXACT_MASS>
638.163555646

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
63.163481517268806

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10a,10'a-dimethyl (5R,5'S,6'S,10aR,10'aR)-1,1',5,5',8,8'-hexahydroxy-3,6'-dimethyl-9,9'-dioxo-5H,5'H,6H,6'H,7H,7'H,9H,9'H,10aH,10'aH-[2,2'-bixanthene]-10a,10'a-dicarboxylate

> <JCHEM_LOGP>
2.3957321910000005

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.294859317470262

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.242702155342986

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4037989278622063

> <JCHEM_POLAR_SURFACE_AREA>
226.57999999999996

> <JCHEM_REFRACTIVITY>
157.66799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
10a,10'a-dimethyl (5R,5'S,6'S,10aR,10'aR)-1,1',5,5',8,8'-hexahydroxy-3,6'-dimethyl-9,9'-dioxo-5H,5'H,6H,6'H,7H,7'H-[2,2'-bixanthene]-10a,10'a-dicarboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0332937 (chrysoxanthone H)
Download
PDB for NP0332937 (chrysoxanthone H)
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      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.670 -14.630   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.670 -16.170   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.004 -16.940   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.338 -16.170   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.338 -14.630   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      21.339 -12.320   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      22.673 -14.630   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.673 -16.170   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.006 -16.940   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.339 -16.940   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      21.339 -18.480   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      20.005 -16.170   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.005 -17.710   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      18.672 -18.480   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      18.672 -20.020   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      20.632 -19.117   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      18.672 -16.940   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      18.672 -12.320   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      16.004 -12.320   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      12.003 -16.170   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.668 -16.170   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.002 -10.780   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       9.336  -8.470   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       7.376  -9.373   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       9.336 -11.550   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       9.336 -16.170   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   29                                                  
CONECT    3    2    4   27                                                  
CONECT    4    3    5   25                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   23                                                  
CONECT    8    7    9   25                                                  
CONECT    9    8   10   24                                                  
CONECT   10    9   11   18                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   10   19   23                                             
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19                                                            
CONECT   23   18    7                                                       
CONECT   24    9                                                            
CONECT   25    8    4   26                                                  
CONECT   26   25                                                            
CONECT   27    3   28   31                                                  
CONECT   28   27                                                            
CONECT   29    2   30                                                       
CONECT   30   29   31   45                                                  
CONECT   31   30   27   32                                                  
CONECT   32   31   33   46                                                  
CONECT   33   32   34   40                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   33   41   45                                             
CONECT   41   40   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   41                                                            
CONECT   45   40   30                                                       
CONECT   46   32                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

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3D PDB for NP0332937 (chrysoxanthone H)
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SMILES for NP0332937 (chrysoxanthone H)
COC(=O)[C@@]12OC3=C(C(O)=C(C(C)=C3)C3=CC=C4O[C@]5([C@@H](O)[C@@H](C)CC(O)=C5C(=O)C4=C3O)C(=O)OC)C(=O)C1=C(O)CC[C@H]2O
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INCHI for NP0332937 (chrysoxanthone H)
InChI=1S/C32H30O14/c1-11-10-17-21(27(39)22-14(33)6-8-18(35)31(22,46-17)29(41)43-3)25(37)19(11)13-5-7-16-20(24(13)36)26(38)23-15(34)9-12(2)28(40)32(23,45-16)30(42)44-4/h5,7,10,12,18,28,33-37,40H,6,8-9H2,1-4H3/t12-,18+,28-,31-,32+/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC32H30O14
Average Mass638.5780 Da
Monoisotopic Mass638.16356 Da
IUPAC Name10a,10'a-dimethyl (5R,5'S,6'S,10aR,10'aR)-1,1',5,5',8,8'-hexahydroxy-3,6'-dimethyl-9,9'-dioxo-5H,5'H,6H,6'H,7H,7'H,9H,9'H,10aH,10'aH-[2,2'-bixanthene]-10a,10'a-dicarboxylate
Traditional Name10a,10'a-dimethyl (5R,5'S,6'S,10aR,10'aR)-1,1',5,5',8,8'-hexahydroxy-3,6'-dimethyl-9,9'-dioxo-5H,5'H,6H,6'H,7H,7'H-[2,2'-bixanthene]-10a,10'a-dicarboxylate
CAS Registry NumberNot Available
SMILES
COC(=O)[C@@]12OC3=C(C(O)=C(C(C)=C3)C3=CC=C4O[C@]5([C@@H](O)[C@@H](C)CC(O)=C5C(=O)C4=C3O)C(=O)OC)C(=O)C1=C(O)CC[C@H]2O
InChI Identifier
InChI=1S/C32H30O14/c1-11-10-17-21(27(39)22-14(33)6-8-18(35)31(22,46-17)29(41)43-3)25(37)19(11)13-5-7-16-20(24(13)36)26(38)23-15(34)9-12(2)28(40)32(23,45-16)30(42)44-4/h5,7,10,12,18,28,33-37,40H,6,8-9H2,1-4H3/t12-,18+,28-,31-,32+/m0/s1
InChI KeyOZRXTHHVZWYBLI-JBWXHTTJSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 500 MHz, CDCl3, experimental)1994762426@qq.comNanjing University of Chinese MedicineJing Guan2024-05-02View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
chrysogenum
      Not Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.4ChemAxon
pKa (Strongest Acidic)7.24ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area226.58 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity157.67 m³·mol⁻¹ChemAxon
Polarizability63.16 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Guan J, Zhang PP, Wang XH, Guo YT, Zhang ZJ, Li P, Lin LP: Structure-Guided Discovery of Diverse Cytotoxic Dimeric Xanthones/Chromanones from Penicillium chrysogenum C-7-2-1 and Their Interconversion Properties. J Nat Prod. 2024 Feb 23;87(2):238-251. doi: 10.1021/acs.jnatprod.3c00907. Epub  2024 Feb 14. [PubMed:38354306  ]