NP-MRD: Showing NP-Card for Parvifolixanthone D (NP0350990)

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Record Information

Version

2.0

Created at

2025-05-06 14:47:20 UTC

Updated at

2025-05-06 16:00:50 UTC

NP-MRD ID

NP0350990

Natural Product DOI

https://doi.org/10.57994/3977

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Parvifolixanthone D

Description

Parvifolixanthone D was first documented in 2025 (PMID: 40311891).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 02162317142D          

 36 39  0  0  0  0            999 V2000
   -0.4614   -2.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1913   -2.9882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188   -3.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889   -3.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3488   -4.5473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6990   -4.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391   -3.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0492   -3.6118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893   -2.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3994   -3.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9395   -2.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7497   -2.6764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197   -3.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7405   -3.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7534   -2.2297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5401   -4.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4796   -4.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695   -3.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695   -1.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8593   -1.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893   -0.8054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193   -2.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091   -2.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391   -1.2732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690   -2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589   -2.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889   -1.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0787   -1.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1913   -0.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3488   -0.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0015   -0.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2715    0.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0816    0.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3517    1.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1618    1.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8116    1.6891    0.0000 C   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  2  0  0  0  0
  4  5  1  0  0  0  0
  4  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
  9 22  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
  7 25  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
  3 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 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
M  END


  Mrv2104 02162317142D          

 36 39  0  0  0  0            999 V2000
   -0.4614   -2.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1913   -2.9882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188   -3.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889   -3.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3488   -4.5473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6990   -4.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391   -3.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0492   -3.6118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893   -2.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3994   -3.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9395   -2.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7497   -2.6764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197   -3.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7405   -3.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7534   -2.2297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5401   -4.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4796   -4.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695   -3.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695   -1.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8593   -1.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893   -0.8054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193   -2.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091   -2.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391   -1.2732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690   -2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589   -2.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889   -1.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0787   -1.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1913   -0.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3488   -0.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0015   -0.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2715    0.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0816    0.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3517    1.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1618    1.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8116    1.6891    0.0000 C   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  2  0  0  0  0
  4  5  1  0  0  0  0
  4  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
  9 22  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
  7 25  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
  3 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 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
M  END
> <DATABASE_ID>
NP0350990

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=C2OC3=C(C(O)=CC4=C3C=CC(C)(CO)O4)C(=O)C2=C1C\C=C(/C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1/C29H32O7/c1-16(2)7-6-8-17(3)9-10-19-24-23(14-21(32)27(19)34-5)35-28-18-11-12-29(4,15-30)36-22(18)13-20(31)25(28)26(24)33/h7,9,11-14,30-32H,6,8,10,15H2,1-5H3/b17-9+

> <INCHI_KEY>
OYQUKFLCZDYGBH-RQZCQDPDNA-N

> <FORMULA>
C29H32O7

> <MOLECULAR_WEIGHT>
492.568

> <EXACT_MASS>
492.21480337

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
54.14170970836642

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-7,11-dihydroxy-2-(hydroxymethyl)-8-methoxy-2-methyl-2,10-dihydro-1,5-dioxatetraphen-10-one

> <JCHEM_LOGP>
6.0868330209999995

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.637409517667214

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.759244967765823

> <JCHEM_PKA_STRONGEST_BASIC>
-3.09911954649745

> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

> <JCHEM_REFRACTIVITY>
141.2238

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
9-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-7,11-dihydroxy-2-(hydroxymethyl)-8-methoxy-2-methyl-1,5-dioxatetraphen-10-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-FEB-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-FEB-23         0                                  
HETATM    1  C   UNK     0      -0.861  -4.123   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.357  -5.578   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.155  -5.869   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.659  -7.324   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.651  -8.488   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.171  -7.615   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.180  -6.451   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.692  -6.742   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.700  -5.578   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.212  -5.869   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.220  -4.705   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      10.733  -4.996   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      11.237  -6.451   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.582  -5.702   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      12.606  -4.162   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      12.208  -7.646   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.229  -7.615   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.716  -7.324   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.716  -3.250   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.204  -2.959   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.700  -1.503   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.196  -4.123   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.684  -3.832   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.180  -2.377   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.676  -4.996   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.163  -4.705   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.659  -3.250   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.147  -2.959   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.357  -1.503   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.651  -0.339   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.869  -1.212   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.373   0.243   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.886   0.534   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.390   1.989   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.902   2.280   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.382   3.153   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   26                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   25                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   22                                                  
CONECT   10    9   11   18                                                  
CONECT   11   10   12   19                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16   17                                             
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13                                                            
CONECT   17   13   18                                                       
CONECT   18   17   10                                                       
CONECT   19   11   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22    9   20   23                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25    7   23   26                                                  
CONECT   26   25    3   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₂O₇

Average Mass

492.5680 Da

Monoisotopic Mass

492.21480 Da

IUPAC Name

9-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-7,11-dihydroxy-2-(hydroxymethyl)-8-methoxy-2-methyl-2,10-dihydro-1,5-dioxatetraphen-10-one

Traditional Name

9-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-7,11-dihydroxy-2-(hydroxymethyl)-8-methoxy-2-methyl-1,5-dioxatetraphen-10-one

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=C2OC3=C(C(O)=CC4=C3C=CC(C)(CO)O4)C(=O)C2=C1C\C=C(/C)CCC=C(C)C

InChI Identifier

InChI=1/C29H32O7/c1-16(2)7-6-8-17(3)9-10-19-24-23(14-21(32)27(19)34-5)35-28-18-11-12-29(4,15-30)36-22(18)13-20(31)25(28)26(24)33/h7,9,11-14,30-32H,6,8,10,15H2,1-5H3/b17-9+

InChI Key

OYQUKFLCZDYGBH-RQZCQDPDNA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, C3D6O, experimental)	guillaume.viault@univ-angers.fr	University of Angers, SONAS laboratory	Viault	2025-05-06	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C3D6O, experimental)	guillaume.viault@univ-angers.fr	University of Angers, SONAS laboratory	Viault	2025-05-06	View Spectrum
HMQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, C3D6O, experimental)	guillaume.viault@univ-angers.fr	University of Angers, SONAS laboratory	Viault	2025-05-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, C3D6O, experimental)	guillaume.viault@univ-angers.fr	University of Angers, SONAS laboratory	Viault	2025-05-06	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, C3D6O, experimental)	guillaume.viault@univ-angers.fr	University of Angers, SONAS laboratory	Viault	2025-05-06	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Garcinia parvifolia		Not Available

Chemical Taxonomy

Classification

Not classified

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	6.09	ChemAxon
pKa (Strongest Acidic)	7.76	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.45 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	141.22 m³·mol⁻¹	ChemAxon
Polarizability	54.14 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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

Breard D, Charpentier T, Le Ray AM, Blon N, Bataille-Simoneau N, Litaudon M, Awang K, Guillemette T, Richomme P, Viault G: Chemical constituents from the latex of Garcinia parvifolia and their anti-Unfolded Protein Response activity. Phytochemistry. 2025 Apr 29:114522. doi: 10.1016/j.phytochem.2025.114522. [PubMed:40311891 ]
DOI: 10.1016/j.phytochem.2025.114522
PII: s0031942225001451

Showing NP-Card for Parvifolixanthone D (NP0350990)

MOL for NP0350990 (Parvifolixanthone D)

3D MOL for NP0350990 (Parvifolixanthone D)

3D SDF for NP0350990 (Parvifolixanthone D)

3D-SDF for NP0350990 (Parvifolixanthone D)

PDB for NP0350990 (Parvifolixanthone D)

3D PDB for NP0350990 (Parvifolixanthone D)

SMILES for NP0350990 (Parvifolixanthone D)

INCHI for NP0350990 (Parvifolixanthone D)

Structure for NP0350990 (Parvifolixanthone D)

3D Structure for NP0350990 (Parvifolixanthone D)