NP-MRD: Showing NP-Card for (1r,13r,15s)-13-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-6,7-dihydroxy-16,16-dimethyl-1,15-bis(3-methylbut-2-en-1-yl)-3-oxatetracyclo[11.3.1.0²,¹¹.0⁴,⁹]heptadeca-2(11),4,6,8-tetraene-10,12,17-trione (NP0301473)

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Record Information

Version

2.0

Created at

2022-09-10 14:27:34 UTC

Updated at

2022-09-10 14:27:34 UTC

NP-MRD ID

NP0301473

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,13r,15s)-13-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-6,7-dihydroxy-16,16-dimethyl-1,15-bis(3-methylbut-2-en-1-yl)-3-oxatetracyclo[11.3.1.0²,¹¹.0⁴,⁹]heptadeca-2(11),4,6,8-tetraene-10,12,17-trione

Description

(1R,13R,15S)-13-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-6,7-dihydroxy-16,16-dimethyl-1,15-bis(3-methylbut-2-en-1-yl)-3-oxatetracyclo[11.3.1.0²,¹¹.0⁴,⁹]Heptadeca-2(11),4(9),5,7-tetraene-10,12,17-trione belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. (1r,13r,15s)-13-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-6,7-dihydroxy-16,16-dimethyl-1,15-bis(3-methylbut-2-en-1-yl)-3-oxatetracyclo[11.3.1.0²,¹¹.0⁴,⁹]heptadeca-2(11),4,6,8-tetraene-10,12,17-trione is found in Garcinia gummi-gutta. Based on a literature review very few articles have been published on (1R,13R,15S)-13-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-6,7-dihydroxy-16,16-dimethyl-1,15-bis(3-methylbut-2-en-1-yl)-3-oxatetracyclo[11.3.1.0²,¹¹.0⁴,⁹]Heptadeca-2(11),4(9),5,7-tetraene-10,12,17-trione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102216272D          

 44 47  0  0  1  0            999 V2000
   -3.2426    4.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4300    4.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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 27 87  1  0
 27 88  1  0
 38 92  1  0
 37 91  1  0
 35 90  1  0
 33 89  1  0
M  END


  Mrv1652309102216272D          

 44 47  0  0  1  0            999 V2000
   -3.2426    4.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4300    4.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9004    5.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    3.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3343    3.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0513    3.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2387    2.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2909    3.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0444    2.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8570    1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1400    1.1992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5324    0.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4974   -0.1831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2776   -0.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9101    0.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6851   -0.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3177    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8274   -1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0554   -0.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3241   -1.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2349   -1.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8797   -0.8258    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1627   -1.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9753   -1.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2584   -2.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7288   -3.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0710   -2.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7630    0.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2235    0.9636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4873   -0.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1836   -0.7102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9149   -0.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6112   -0.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426   -0.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0389   -0.8317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3777    0.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1090    0.8168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6814    0.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9500    0.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2537    0.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2888    1.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5224    0.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9643    1.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121    1.9122    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
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 22 28  1  0  0  0  0
 11 28  1  0  0  0  0
 28 29  2  0  0  0  0
 22 30  1  0  0  0  0
 30 31  1  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
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 32 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 30 42  2  0  0  0  0
 42 43  1  0  0  0  0
 11 43  1  0  0  0  0
 43 44  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0301473

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC\C(C)=C\C[C@@]12C[C@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C1=O)C1=C(C(=O)C3=CC(O)=C(O)C=C3O1)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H48O6/c1-22(2)11-10-12-25(7)16-17-37-21-26(14-13-23(3)4)36(8,9)38(35(37)43,18-15-24(5)6)34-31(33(37)42)32(41)27-19-28(39)29(40)20-30(27)44-34/h11,13,15-16,19-20,26,39-40H,10,12,14,17-18,21H2,1-9H3/b25-16+/t26-,37-,38+/m0/s1

> <INCHI_KEY>
MGCMKPCZTWCOGS-NUCZSOOLSA-N

> <FORMULA>
C38H48O6

> <MOLECULAR_WEIGHT>
600.796

> <EXACT_MASS>
600.345089266

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
68.71045511680325

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,13R,15S)-13-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-6,7-dihydroxy-16,16-dimethyl-1,15-bis(3-methylbut-2-en-1-yl)-3-oxatetracyclo[11.3.1.0^{2,11}.0^{4,9}]heptadeca-2(11),4,6,8-tetraene-10,12,17-trione

> <JCHEM_LOGP>
9.342759350666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.985970892185426

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.115197227585318

> <JCHEM_PKA_STRONGEST_BASIC>
-5.386396099683177

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
179.9108

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,13R,15S)-13-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-6,7-dihydroxy-16,16-dimethyl-1,15-bis(3-methylbut-2-en-1-yl)-3-oxatetracyclo[11.3.1.0^{2,11}.0^{4,9}]heptadeca-2(11),4,6,8-tetraene-10,12,17-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      -6.053   9.087   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.536   8.822   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.547  10.003   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.008   7.375   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.491   7.109   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.962   5.663   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.446   5.397   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.543   6.578   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.083   3.951   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.600   3.685   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.128   2.238   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.994   1.197   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.928  -0.342   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.518  -0.870   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.699   0.118   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.145  -0.410   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.326   0.579   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.411  -1.927   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.970  -1.476   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.605  -2.189   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.305  -2.979   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.509  -1.542   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.037  -2.988   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.554  -3.254   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.082  -4.700   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.094  -5.881   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.599  -4.966   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.291   0.521   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.151   1.799   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.643  -0.500   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.943  -1.326   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.308  -0.613   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.608  -1.439   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.973  -0.726   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      11.273  -1.552   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      10.038   0.812   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      11.403   1.525   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       8.739   1.638   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.373   0.925   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.074   1.751   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       6.139   3.290   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       4.708   1.039   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.667   2.173   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.316   3.569   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   28   43                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   13   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19   23   28   30                                             
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   22   11   29                                                  
CONECT   29   28                                                            
CONECT   30   22   31   42                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   39                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   32   40                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   30   43                                                  
CONECT   43   42   11   44                                                  
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₈O₆

Average Mass

600.7960 Da

Monoisotopic Mass

600.34509 Da

IUPAC Name

(1R,13R,15S)-13-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-6,7-dihydroxy-16,16-dimethyl-1,15-bis(3-methylbut-2-en-1-yl)-3-oxatetracyclo[11.3.1.0^{2,11}.0^{4,9}]heptadeca-2(11),4,6,8-tetraene-10,12,17-trione

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)=CCC\C(C)=C\C[C@@]12C[C@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C1=O)C1=C(C(=O)C3=CC(O)=C(O)C=C3O1)C2=O

InChI Identifier

InChI=1S/C38H48O6/c1-22(2)11-10-12-25(7)16-17-37-21-26(14-13-23(3)4)36(8,9)38(35(37)43,18-15-24(5)6)34-31(33(37)42)32(41)27-19-28(39)29(40)20-30(27)44-34/h11,13,15-16,19-20,26,39-40H,10,12,14,17-18,21H2,1-9H3/b25-16+/t26-,37-,38+/m0/s1

InChI Key

MGCMKPCZTWCOGS-NUCZSOOLSA-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
Garcinia gummi-gutta	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthones

Alternative Parents

Substituents

Xanthone
Chromone
Aromatic monoterpenoid
Monoterpenoid
Aryl alkyl ketone
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Benzenoid
Pyran
Heteroaromatic compound
Ketone
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
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	9.34	ChemAxon
pKa (Strongest Acidic)	6.12	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	179.91 m³·mol⁻¹	ChemAxon
Polarizability	68.71 Å³	ChemAxon
Number of Rings	4	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

C00056938

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

162887369

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,13r,15s)-13-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-6,7-dihydroxy-16,16-dimethyl-1,15-bis(3-methylbut-2-en-1-yl)-3-oxatetracyclo[11.3.1.0²,¹¹.0⁴,⁹]heptadeca-2(11),4,6,8-tetraene-10,12,17-trione (NP0301473)

MOL for NP0301473 ((1r,13r,15s)-13-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-6,7-dihydroxy-16,16-dimethyl-1,15-bis(3-methylbut-2-en-1-yl)-3-oxatetracyclo[11.3.1.0²,¹¹.0⁴,⁹]heptadeca-2(11),4,6,8-tetraene-10,12,17-trione)

3D MOL for NP0301473 ((1r,13r,15s)-13-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-6,7-dihydroxy-16,16-dimethyl-1,15-bis(3-methylbut-2-en-1-yl)-3-oxatetracyclo[11.3.1.0²,¹¹.0⁴,⁹]heptadeca-2(11),4,6,8-tetraene-10,12,17-trione)

3D SDF for NP0301473 ((1r,13r,15s)-13-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-6,7-dihydroxy-16,16-dimethyl-1,15-bis(3-methylbut-2-en-1-yl)-3-oxatetracyclo[11.3.1.0²,¹¹.0⁴,⁹]heptadeca-2(11),4,6,8-tetraene-10,12,17-trione)

3D-SDF for NP0301473 ((1r,13r,15s)-13-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-6,7-dihydroxy-16,16-dimethyl-1,15-bis(3-methylbut-2-en-1-yl)-3-oxatetracyclo[11.3.1.0²,¹¹.0⁴,⁹]heptadeca-2(11),4,6,8-tetraene-10,12,17-trione)

PDB for NP0301473 ((1r,13r,15s)-13-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-6,7-dihydroxy-16,16-dimethyl-1,15-bis(3-methylbut-2-en-1-yl)-3-oxatetracyclo[11.3.1.0²,¹¹.0⁴,⁹]heptadeca-2(11),4,6,8-tetraene-10,12,17-trione)

3D PDB for NP0301473 ((1r,13r,15s)-13-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-6,7-dihydroxy-16,16-dimethyl-1,15-bis(3-methylbut-2-en-1-yl)-3-oxatetracyclo[11.3.1.0²,¹¹.0⁴,⁹]heptadeca-2(11),4,6,8-tetraene-10,12,17-trione)

SMILES for NP0301473 ((1r,13r,15s)-13-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-6,7-dihydroxy-16,16-dimethyl-1,15-bis(3-methylbut-2-en-1-yl)-3-oxatetracyclo[11.3.1.0²,¹¹.0⁴,⁹]heptadeca-2(11),4,6,8-tetraene-10,12,17-trione)

INCHI for NP0301473 ((1r,13r,15s)-13-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-6,7-dihydroxy-16,16-dimethyl-1,15-bis(3-methylbut-2-en-1-yl)-3-oxatetracyclo[11.3.1.0²,¹¹.0⁴,⁹]heptadeca-2(11),4,6,8-tetraene-10,12,17-trione)

Structure for NP0301473 ((1r,13r,15s)-13-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-6,7-dihydroxy-16,16-dimethyl-1,15-bis(3-methylbut-2-en-1-yl)-3-oxatetracyclo[11.3.1.0²,¹¹.0⁴,⁹]heptadeca-2(11),4,6,8-tetraene-10,12,17-trione)

3D Structure for NP0301473 ((1r,13r,15s)-13-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-6,7-dihydroxy-16,16-dimethyl-1,15-bis(3-methylbut-2-en-1-yl)-3-oxatetracyclo[11.3.1.0²,¹¹.0⁴,⁹]heptadeca-2(11),4,6,8-tetraene-10,12,17-trione)