NP-MRD: Showing NP-Card for (1r,5s,7r)-3-[(3,4-dihydroxyphenyl)(hydroxy)methylidene]-6,6-dimethyl-1-[(2r)-5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]-5,7-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]nonane-2,4,9-trione (NP0209735)

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Record Information

Version

2.0

Created at

2022-09-05 07:15:57 UTC

Updated at

2022-09-05 07:15:57 UTC

NP-MRD ID

NP0209735

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,5s,7r)-3-[(3,4-dihydroxyphenyl)(hydroxy)methylidene]-6,6-dimethyl-1-[(2r)-5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]-5,7-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]nonane-2,4,9-trione

Description

Xanthochymol belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. (1r,5s,7r)-3-[(3,4-dihydroxyphenyl)(hydroxy)methylidene]-6,6-dimethyl-1-[(2r)-5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]-5,7-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]nonane-2,4,9-trione is found in Clusia rosea, Garcinia indica, Garcinia portoricensis, Garcinia subelliptica and Garcinia xanthochymus. (1r,5s,7r)-3-[(3,4-dihydroxyphenyl)(hydroxy)methylidene]-6,6-dimethyl-1-[(2r)-5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]-5,7-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]nonane-2,4,9-trione was first documented in 2020 (PMID: 33185634). Based on a literature review a small amount of articles have been published on Xanthochymol (PMID: 34829884) (PMID: 34086414) (PMID: 32887413) (PMID: 34555996).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052209162D          

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M  END

     RDKit          3D

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 18 72  1  0
 18 73  1  0
 18 74  1  0
M  END


  Mrv1652309052209162D          

 44 46  0  0  1  0            999 V2000
   -0.0810   -2.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3315   -2.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0810   -3.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1565   -2.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5690   -3.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3940   -3.6705    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8065   -4.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3940   -5.0995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5760   -4.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9215   -5.4940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2070   -5.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2070   -4.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5074   -3.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5074   -3.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2219   -4.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8138   -6.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0516   -5.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3116   -6.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3160   -6.9665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9035   -7.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3160   -8.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9035   -9.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0785   -9.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3160   -9.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -7.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3475   -7.8710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7885   -6.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5030   -6.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5030   -7.8094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2175   -6.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2175   -5.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9319   -5.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6464   -5.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3609   -5.3344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6464   -6.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3609   -6.9844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9319   -6.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8962   -5.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6931   -5.5405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884   -6.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9089   -6.0815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8065   -2.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3940   -2.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315   -2.9561    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  4  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 30 37  1  0  0  0  0
 27 38  1  0  0  0  0
  8 38  1  0  0  0  0
 38 39  2  0  0  0  0
 19 40  1  0  0  0  0
  8 40  1  0  0  0  0
 40 41  2  0  0  0  0
  6 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0209735

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CC[C@@H]1C[C@@]2(C[C@@H](CCC(C)=C)C(C)=C)C(=O)C(=C(O)C3=CC=C(O)C(O)=C3)C(=O)[C@](CC=C(C)C)(C2=O)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C38H50O6/c1-22(2)11-13-27(25(7)8)20-37-21-28(15-12-23(3)4)36(9,10)38(35(37)44,18-17-24(5)6)34(43)31(33(37)42)32(41)26-14-16-29(39)30(40)19-26/h12,14,16-17,19,27-28,39-41H,1,7,11,13,15,18,20-21H2,2-6,8-10H3/t27-,28-,37+,38-/m1/s1

> <INCHI_KEY>
TZZQZCIACNYHBG-AXUJFQPTSA-N

> <FORMULA>
C38H50O6

> <MOLECULAR_WEIGHT>
602.812

> <EXACT_MASS>
602.36073933

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
67.78428985298267

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,5S,7R)-3-[(3,4-dihydroxyphenyl)(hydroxy)methylidene]-6,6-dimethyl-1-[(2R)-5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]-5,7-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]nonane-2,4,9-trione

> <JCHEM_LOGP>
9.675729093

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.511645736189166

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.963494614479806

> <JCHEM_PKA_STRONGEST_BASIC>
-6.319325143878708

> <JCHEM_POLAR_SURFACE_AREA>
111.9

> <JCHEM_REFRACTIVITY>
179.41819999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,5S,7R)-3-[(3,4-dihydroxyphenyl)(hydroxy)methylidene]-6,6-dimethyl-1-[(2R)-5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]-5,7-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]nonane-2,4,9-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.151  -4.184   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.619  -5.518   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.151  -6.852   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.159  -5.518   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.929  -6.852   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.469  -6.852   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.239  -8.185   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.469  -9.519   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.942  -9.318   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.720 -10.255   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.386  -9.485   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.386  -7.945   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.947  -7.175   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.947  -5.635   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.281  -7.945   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.519 -11.782   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.096 -11.193   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.582 -13.004   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.457 -13.004   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.687 -14.338   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.457 -15.671   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.687 -17.005   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.147 -17.005   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.457 -18.339   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.983 -13.205   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.382 -14.693   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.205 -12.268   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.539 -13.038   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.539 -14.578   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       7.873 -12.268   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.873 -10.728   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.206  -9.958   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.540 -10.728   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      11.874  -9.958   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      10.540 -12.268   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      11.874 -13.038   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       9.206 -13.038   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.406 -10.741   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.894 -10.342   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.898 -11.513   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.430 -11.352   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       5.239  -5.518   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.469  -4.184   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.779  -5.518   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   42                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   38   40                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   10   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16   20   25   40                                             
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   19   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   38                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   37                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   30                                                       
CONECT   38   27    8   39                                                  
CONECT   39   38                                                            
CONECT   40   19    8   41                                                  
CONECT   41   40                                                            
CONECT   42    6   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₅₀O₆

Average Mass

602.8120 Da

Monoisotopic Mass

602.36074 Da

IUPAC Name

(1R,5S,7R)-3-[(3,4-dihydroxyphenyl)(hydroxy)methylidene]-6,6-dimethyl-1-[(2R)-5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]-5,7-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]nonane-2,4,9-trione

Traditional Name

(1R,5S,7R)-3-[(3,4-dihydroxyphenyl)(hydroxy)methylidene]-6,6-dimethyl-1-[(2R)-5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]-5,7-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]nonane-2,4,9-trione

CAS Registry Number

Not Available

SMILES

CC(C)=CC[C@@H]1C[C@@]2(C[C@@H](CCC(C)=C)C(C)=C)C(=O)C(=C(O)C3=CC=C(O)C(O)=C3)C(=O)[C@](CC=C(C)C)(C2=O)C1(C)C

InChI Identifier

InChI=1S/C38H50O6/c1-22(2)11-13-27(25(7)8)20-37-21-28(15-12-23(3)4)36(9,10)38(35(37)44,18-17-24(5)6)34(43)31(33(37)42)32(41)26-14-16-29(39)30(40)19-26/h12,14,16-17,19,27-28,39-41H,1,7,11,13,15,18,20-21H2,2-6,8-10H3/t27-,28-,37+,38-/m1/s1

InChI Key

TZZQZCIACNYHBG-AXUJFQPTSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Clusia rosea	LOTUS Database	35616633
Garcinia indica	LOTUS Database	35616633
Garcinia portoricensis	LOTUS Database	35616633
Garcinia subelliptica	LOTUS Database	35616633
Garcinia xanthochymus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Bicyclic monoterpenoids

Alternative Parents

Substituents

Aromatic monoterpenoid
Bicyclic monoterpenoid
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Ketone
Enol
Organic oxygen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	9.68	ChemAxon
pKa (Strongest Acidic)	5.96	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	111.9 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	179.42 m³·mol⁻¹	ChemAxon
Polarizability	67.78 Å³	ChemAxon
Number of Rings	3	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

C00003023

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

101688705

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Xu J, Jin S, Gan F, Xiong H, Mei Z, Chen Y, Yang G: Polycyclic polyprenylated acylphloroglucinols from Garcinia xanthochymus fruits exhibit antitumor effects through inhibition of the STAT3 signaling pathway. Food Funct. 2020 Dec 1;11(12):10568-10579. doi: 10.1039/d0fo02535f. Epub 2020 Nov 13. [PubMed:33185634 ]
Pasaribu YP, Fadlan A, Fatmawati S, Ersam T: Biological Activity Evaluation and In Silico Studies of Polyprenylated Benzophenones from Garcinia celebica. Biomedicines. 2021 Nov 10;9(11):1654. doi: 10.3390/biomedicines9111654. [PubMed:34829884 ]
de Souza Silva T, Silva JMB, Braun GH, Mejia JAA, Ccapatinta GVC, Santos MFC, Tanimoto MH, Bastos JK, Parreira RLT, Orenha RP, Borges A, Berretta AA, Veneziani RCS, Martins CHG, Ambrosio SR: Green and Red Brazilian Propolis: Antimicrobial Potential and Anti-Virulence against ATCC and Clinically Isolated Multidrug-Resistant Bacteria. Chem Biodivers. 2021 Aug;18(8):e2100307. doi: 10.1002/cbdv.202100307. Epub 2021 Jun 22. [PubMed:34086414 ]
Coste C, Gerard N, Dinh CP, Bruguiere A, Rouger C, Leong ST, Awang K, Richomme P, Derbre S, Charreau B: Targeting MHC Regulation Using Polycyclic Polyprenylated Acylphloroglucinols Isolated from Garcinia bancana. Biomolecules. 2020 Sep 2;10(9):1266. doi: 10.3390/biom10091266. [PubMed:32887413 ]
Gupta PC, Kar A, Sharma N, Singh PK, Goswami NK, Kumar S: Protective effect of standardised fruit extract of Garcinia cowa Roxb. ex Choisy against ethanol induced gastric mucosal lesions in Wistar rats. Ann Med. 2021 Dec;53(1):1696-1708. doi: 10.1080/07853890.2021.1981548. [PubMed:34555996 ]
LOTUS database [Link]

Showing NP-Card for (1r,5s,7r)-3-[(3,4-dihydroxyphenyl)(hydroxy)methylidene]-6,6-dimethyl-1-[(2r)-5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]-5,7-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]nonane-2,4,9-trione (NP0209735)

MOL for NP0209735 ((1r,5s,7r)-3-[(3,4-dihydroxyphenyl)(hydroxy)methylidene]-6,6-dimethyl-1-[(2r)-5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]-5,7-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]nonane-2,4,9-trione)

3D MOL for NP0209735 ((1r,5s,7r)-3-[(3,4-dihydroxyphenyl)(hydroxy)methylidene]-6,6-dimethyl-1-[(2r)-5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]-5,7-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]nonane-2,4,9-trione)

3D SDF for NP0209735 ((1r,5s,7r)-3-[(3,4-dihydroxyphenyl)(hydroxy)methylidene]-6,6-dimethyl-1-[(2r)-5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]-5,7-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]nonane-2,4,9-trione)

3D-SDF for NP0209735 ((1r,5s,7r)-3-[(3,4-dihydroxyphenyl)(hydroxy)methylidene]-6,6-dimethyl-1-[(2r)-5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]-5,7-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]nonane-2,4,9-trione)

PDB for NP0209735 ((1r,5s,7r)-3-[(3,4-dihydroxyphenyl)(hydroxy)methylidene]-6,6-dimethyl-1-[(2r)-5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]-5,7-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]nonane-2,4,9-trione)

3D PDB for NP0209735 ((1r,5s,7r)-3-[(3,4-dihydroxyphenyl)(hydroxy)methylidene]-6,6-dimethyl-1-[(2r)-5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]-5,7-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]nonane-2,4,9-trione)

SMILES for NP0209735 ((1r,5s,7r)-3-[(3,4-dihydroxyphenyl)(hydroxy)methylidene]-6,6-dimethyl-1-[(2r)-5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]-5,7-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]nonane-2,4,9-trione)

INCHI for NP0209735 ((1r,5s,7r)-3-[(3,4-dihydroxyphenyl)(hydroxy)methylidene]-6,6-dimethyl-1-[(2r)-5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]-5,7-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]nonane-2,4,9-trione)

Structure for NP0209735 ((1r,5s,7r)-3-[(3,4-dihydroxyphenyl)(hydroxy)methylidene]-6,6-dimethyl-1-[(2r)-5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]-5,7-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]nonane-2,4,9-trione)

3D Structure for NP0209735 ((1r,5s,7r)-3-[(3,4-dihydroxyphenyl)(hydroxy)methylidene]-6,6-dimethyl-1-[(2r)-5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]-5,7-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]nonane-2,4,9-trione)