NP-MRD: Showing NP-Card for chrysoxanthone I (NP0332938)

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Record Information

Version

2.0

Created at

2024-05-02 07:43:13 UTC

Updated at

2024-09-03 04:20:43 UTC

NP-MRD ID

NP0332938

Natural Product DOI

https://doi.org/10.57994/2219

Secondary Accession Numbers

None

Natural Product Identification

Common Name

chrysoxanthone I

Description

Chrysoxanthone I belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. chrysoxanthone I was first documented in 2024 (PMID: 38354306). Based on a literature review very few articles have been published on chrysoxanthone I.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01142310202D          

 46 51  0  0  1  0            999 V2000
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8605   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5749   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6611   -2.7299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5236   -2.8162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  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
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 14 18  2  0  0  0  0
 13 19  2  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  0  0  0  0
 21 15  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 16 24  1  0  0  0  0
 22 25  1  1  0  0  0
 21 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  2  0  0  0  0
 12 30  1  0  0  0  0
 10 31  1  0  0  0  0
  8 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
  5 34  1  0  0  0  0
  3 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  2  0  0  0  0
  2 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
  3 43  1  0  0  0  0
 43 44  1  0  0  0  0
 34 44  1  0  0  0  0
 44 45  2  0  0  0  0
 39 46  1  1  0  0  0
M  END


  Mrv2104 01142310202D          

 46 51  0  0  1  0            999 V2000
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8605   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5749   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6611   -2.7299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5236   -2.8162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  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
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 14 18  2  0  0  0  0
 13 19  2  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  0  0  0  0
 21 15  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 16 24  1  0  0  0  0
 22 25  1  1  0  0  0
 21 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  2  0  0  0  0
 12 30  1  0  0  0  0
 10 31  1  0  0  0  0
  8 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
  5 34  1  0  0  0  0
  3 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  2  0  0  0  0
  2 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
  3 43  1  0  0  0  0
 43 44  1  0  0  0  0
 34 44  1  0  0  0  0
 44 45  2  0  0  0  0
 39 46  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0332938

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@@]12OC3=C(C(O)=CC(C)=C3C3=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/c1-11-9-15(34)20-25(38)22-14(33)6-8-18(36)31(22,29(41)43-3)46-27(20)19(11)13-5-7-17-21(24(13)37)26(39)23-16(35)10-12(2)28(40)32(23,45-17)30(42)44-4/h5,7,9,12,18,28,33-37,40H,6,8,10H2,1-4H3/t12-,18+,28-,31-,32+/m0/s1

> <INCHI_KEY>
VJBGIWPXIQTZTF-JBWXHTTJSA-N

> <FORMULA>
C32H30O14

> <MOLECULAR_WEIGHT>
638.578

> <EXACT_MASS>
638.163555646

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
62.02784669603237

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10a,10'a-dimethyl (5S,5'R,6S,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-[2,4'-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>
8.068688084670525

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.351335303881477

> <JCHEM_PKA_STRONGEST_BASIC>
-3.403816875350793

> <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 (5S,5'R,6S,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-[2,4'-bixanthene]-10a,10'a-dicarboxylate

> <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      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      16.004  -3.080   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.005  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.005  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.339   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.339   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.673   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.006   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.006   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.340  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      25.340  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      26.674  -3.080   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      28.007  -2.310   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      26.674   0.000   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      22.673  -0.770   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      22.673  -2.310   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      24.006  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      24.006  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      25.340  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      26.674  -4.620   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      22.673  -5.390   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      22.673  -3.850   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      21.339  -3.080   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      20.005  -3.850   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      21.767  -5.096   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      25.340   2.310   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      20.005   2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.672   0.000   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      18.672   1.540   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.670  -3.850   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      16.004  -4.620   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      17.338  -3.850   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      14.044  -5.257   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      13.337   1.540   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      16.004   1.540   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   39                                                  
CONECT    3    2    4   35   43                                             
CONECT    4    3    5                                                       
CONECT    5    4    6   34                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   32                                                  
CONECT    9    8   10   19                                                  
CONECT   10    9   11   31                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   30                                                  
CONECT   13   12   14   19                                                  
CONECT   14   13   15   18                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   17   24                                                  
CONECT   17   16                                                            
CONECT   18   14                                                            
CONECT   19   13    9   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   15   22   26                                             
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23   16                                                       
CONECT   25   22                                                            
CONECT   26   21   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26                                                            
CONECT   30   12                                                            
CONECT   31   10                                                            
CONECT   32    8   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32    5   44                                                  
CONECT   35    3   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   35                                                            
CONECT   39    2   40   46                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41    3   44                                                  
CONECT   44   43   34   45                                                  
CONECT   45   44                                                            
CONECT   46   39                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₃₀O₁₄

Average Mass

638.5780 Da

Monoisotopic Mass

638.16356 Da

IUPAC Name

10a,10'a-dimethyl (5S,5'R,6S,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-[2,4'-bixanthene]-10a,10'a-dicarboxylate

Traditional Name

10a,10'a-dimethyl (5S,5'R,6S,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-[2,4'-bixanthene]-10a,10'a-dicarboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)[C@@]12OC3=C(C(O)=CC(C)=C3C3=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/c1-11-9-15(34)20-25(38)22-14(33)6-8-18(36)31(22,29(41)43-3)46-27(20)19(11)13-5-7-17-21(24(13)37)26(39)23-16(35)10-12(2)28(40)32(23,45-17)30(42)44-4/h5,7,9,12,18,28,33-37,40H,6,8,10H2,1-4H3/t12-,18+,28-,31-,32+/m0/s1

InChI Key

VJBGIWPXIQTZTF-JBWXHTTJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl3, experimental)	[email protected]	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
Penicillium chrysogenum		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Xanthone
Xanthene
Dibenzopyran
Chromone
1-benzopyran
Benzopyran
Chromane
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
Oxane
Monosaccharide
Keto acid
Hydroxy acid
Dicarboxylic acid or derivatives
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 derivative
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	2.4	ChemAxon
pKa (Strongest Acidic)	7.35	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	226.58 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	157.67 m³·mol⁻¹	ChemAxon
Polarizability	62.03 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for chrysoxanthone I (NP0332938)

MOL for NP0332938 (chrysoxanthone I)

3D MOL for NP0332938 (chrysoxanthone I)

3D SDF for NP0332938 (chrysoxanthone I)

3D-SDF for NP0332938 (chrysoxanthone I)

PDB for NP0332938 (chrysoxanthone I)

3D PDB for NP0332938 (chrysoxanthone I)

SMILES for NP0332938 (chrysoxanthone I)

INCHI for NP0332938 (chrysoxanthone I)

Structure for NP0332938 (chrysoxanthone I)

3D Structure for NP0332938 (chrysoxanthone I)