NP-MRD: Showing NP-Card for (2r,13r,15s)-13-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-6,8-dihydroxy-17,17-dimethyl-5,15-bis(3-methylbut-2-en-1-yl)-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4,6,8,11-tetraene-10,14-dione (NP0164035)

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Record Information

Version

2.0

Created at

2022-09-02 22:50:09 UTC

Updated at

2022-09-02 22:50:09 UTC

NP-MRD ID

NP0164035

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,13r,15s)-13-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-6,8-dihydroxy-17,17-dimethyl-5,15-bis(3-methylbut-2-en-1-yl)-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4,6,8,11-tetraene-10,14-dione

Description

13-((2E)-3,7-Dimethylocta-2,6-dienyl)(15S,1R,2R,13R)-5,15-bis(3-methylbut-2-enyl)-6,8-dihydroxy-17,17-dimethyl-3,16-dioxapentacyclo[11.4.1.0<2,11>.0<2,15>.0<4,9>]Octadeca-4(9),5,7,11-tetraene-10,14-dione 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. (2r,13r,15s)-13-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-6,8-dihydroxy-17,17-dimethyl-5,15-bis(3-methylbut-2-en-1-yl)-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4,6,8,11-tetraene-10,14-dione is found in Garcinia hanburyi. Based on a literature review very few articles have been published on 13-((2E)-3,7-Dimethylocta-2,6-dienyl)(15S,1R,2R,13R)-5,15-bis(3-methylbut-2-enyl)-6,8-dihydroxy-17,17-dimethyl-3,16-dioxapentacyclo[11.4.1.0<2,11>.0<2,15>.0<4,9>]Octadeca-4(9),5,7,11-tetraene-10,14-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032200502D          

 44 48  0  0  1  0            999 V2000
    5.5095    5.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2608    4.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4553    4.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4010    3.6154    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 72  1  0
 27 73  1  0
 27 74  1  0
 21 65  1  0
 19 64  1  0
 18 63  1  0
 12 62  1  0
M  END


  Mrv1652309032200502D          

 44 48  0  0  1  0            999 V2000
    5.5095    5.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2608    4.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8178    4.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4553    4.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2066    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4010    3.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1524    2.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7093    2.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3468    2.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971    1.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3797    1.0232    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1728    1.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5213    0.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3391    0.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7308    1.4911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8245    0.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6387    0.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0945    0.9014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1611   -0.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8692   -1.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4808   -1.8193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0550   -1.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9066   -2.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4061   -2.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0614   -3.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5382   -4.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2399   -3.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5327   -0.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6807   -0.8133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0179   -0.2363    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4048   -0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5331    0.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7436   -1.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1163   -2.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8580   -1.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2749   -0.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0248   -0.1422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2482   -1.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9054   -1.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6971   -2.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9017   -2.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2843   -3.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6423    0.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8149    0.8854    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  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  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  2  0  0  0  0
 16 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  1  0  0  0
 13 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 11 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 30 37  1  0  0  0  0
 37 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 37 43  1  0  0  0  0
 11 43  1  0  0  0  0
 43 44  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0164035

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC\C(C)=C\C[C@]12CC3C(C)(C)O[C@](CC=C(C)C)(C1=O)[C@@]31OC3=C(CC=C(C)C)C(O)=CC(O)=C3C(=O)C1=C2

> <INCHI_IDENTIFIER>
InChI=1S/C38H48O6/c1-22(2)11-10-12-25(7)16-17-36-20-27-32(41)31-29(40)19-28(39)26(14-13-23(3)4)33(31)43-38(27)30(21-36)35(8,9)44-37(38,34(36)42)18-15-24(5)6/h11,13,15-16,19-20,30,39-40H,10,12,14,17-18,21H2,1-9H3/b25-16+/t30?,36-,37+,38-/m0/s1

> <INCHI_KEY>
SPHNBQIELPKWPF-CCZIUNBSSA-N

> <FORMULA>
C38H48O6

> <MOLECULAR_WEIGHT>
600.796

> <EXACT_MASS>
600.345089266

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
69.94106608594872

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,13R,15S)-13-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-6,8-dihydroxy-17,17-dimethyl-5,15-bis(3-methylbut-2-en-1-yl)-3,16-dioxapentacyclo[11.4.1.0^{2,11}.0^{2,15}.0^{4,9}]octadeca-4,6,8,11-tetraene-10,14-dione

> <ALOGPS_LOGP>
6.50

> <JCHEM_LOGP>
9.081082008

> <ALOGPS_LOGS>
-5.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.47732228392252

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.752226900820382

> <JCHEM_PKA_STRONGEST_BASIC>
-4.209371611613214

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
178.81150000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,13R,15S)-13-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-6,8-dihydroxy-17,17-dimethyl-5,15-bis(3-methylbut-2-en-1-yl)-3,16-dioxapentacyclo[11.4.1.0^{2,11}.0^{2,15}.0^{4,9}]octadeca-4,6,8,11-tetraene-10,14-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      10.284  10.350   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.820   8.882   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.860   7.745   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.316   8.549   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.852   7.081   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.349   6.749   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.884   5.280   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.924   4.144   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.381   4.948   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.915   3.474   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.442   1.910   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.923   2.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.573   0.941   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.100   1.372   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.831   2.783   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.006   0.092   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.526   0.340   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      11.376   1.683   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      11.501  -0.852   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.956  -2.292   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      12.097  -3.396   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.436  -2.541   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.159  -4.194   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.091  -5.511   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.448  -6.910   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.338  -8.167   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.915  -7.052   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.461  -1.349   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.871  -1.518   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.633  -0.441   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.489  -1.359   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.728   0.357   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.255  -2.360   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.950  -4.030   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.602  -2.844   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.380  -1.076   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.780  -0.265   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.197  -2.267   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.423  -3.477   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.035  -4.968   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.550  -5.376   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.131  -6.049   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.066   1.185   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       1.521   1.653   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   32   43                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   30                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   28                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   22   16   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   13   31   37                                             
CONECT   31   30   32   33                                                  
CONECT   32   31   11                                                       
CONECT   33   31   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33   37                                                       
CONECT   37   36   30   38   43                                             
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   37   11   44                                                  
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

View in JSmol

Synonyms

Value	Source
13-((2E)-3,7-Dimethylocta-2,6-dienyl)(15S,1R,2R,13R)-5,15-bis(3-methylbut-2-enyl)-6,8-dihydroxy-17,17-dimethyl-3,16-dioxapentacyclo[11.4.1.0.0.0]octadeca-4(9),5,7,11-tetraene-10,14-dione	Generator

Chemical Formula

C₃₈H₄₈O₆

Average Mass

600.7960 Da

Monoisotopic Mass

600.34509 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)=CCC\C(C)=C\C[C@]12CC3C(C)(C)O[C@](CC=C(C)C)(C1=O)[C@@]31OC3=C(CC=C(C)C)C(O)=CC(O)=C3C(=O)C1=C2

InChI Identifier

InChI=1S/C38H48O6/c1-22(2)11-10-12-25(7)16-17-36-20-27-32(41)31-29(40)19-28(39)26(14-13-23(3)4)33(31)43-38(27)30(21-36)35(8,9)44-37(38,34(36)42)18-15-24(5)6/h11,13,15-16,19-20,30,39-40H,10,12,14,17-18,21H2,1-9H3/b25-16+/t30?,36-,37+,38-/m0/s1

InChI Key

SPHNBQIELPKWPF-CCZIUNBSSA-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 hanburyi	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 ketone
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Cyclohexenone
Oxepane
Phenol
Benzenoid
Vinylogous acid
Oxolane
Ketone
Oxacycle
Ether
Dialkyl ether
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
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

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

17237271

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16078253

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,13r,15s)-13-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-6,8-dihydroxy-17,17-dimethyl-5,15-bis(3-methylbut-2-en-1-yl)-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4,6,8,11-tetraene-10,14-dione (NP0164035)

MOL for NP0164035 ((2r,13r,15s)-13-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-6,8-dihydroxy-17,17-dimethyl-5,15-bis(3-methylbut-2-en-1-yl)-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4,6,8,11-tetraene-10,14-dione)

3D MOL for NP0164035 ((2r,13r,15s)-13-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-6,8-dihydroxy-17,17-dimethyl-5,15-bis(3-methylbut-2-en-1-yl)-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4,6,8,11-tetraene-10,14-dione)

3D SDF for NP0164035 ((2r,13r,15s)-13-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-6,8-dihydroxy-17,17-dimethyl-5,15-bis(3-methylbut-2-en-1-yl)-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4,6,8,11-tetraene-10,14-dione)

3D-SDF for NP0164035 ((2r,13r,15s)-13-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-6,8-dihydroxy-17,17-dimethyl-5,15-bis(3-methylbut-2-en-1-yl)-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4,6,8,11-tetraene-10,14-dione)

PDB for NP0164035 ((2r,13r,15s)-13-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-6,8-dihydroxy-17,17-dimethyl-5,15-bis(3-methylbut-2-en-1-yl)-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4,6,8,11-tetraene-10,14-dione)

3D PDB for NP0164035 ((2r,13r,15s)-13-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-6,8-dihydroxy-17,17-dimethyl-5,15-bis(3-methylbut-2-en-1-yl)-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4,6,8,11-tetraene-10,14-dione)

SMILES for NP0164035 ((2r,13r,15s)-13-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-6,8-dihydroxy-17,17-dimethyl-5,15-bis(3-methylbut-2-en-1-yl)-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4,6,8,11-tetraene-10,14-dione)

INCHI for NP0164035 ((2r,13r,15s)-13-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-6,8-dihydroxy-17,17-dimethyl-5,15-bis(3-methylbut-2-en-1-yl)-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4,6,8,11-tetraene-10,14-dione)

Structure for NP0164035 ((2r,13r,15s)-13-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-6,8-dihydroxy-17,17-dimethyl-5,15-bis(3-methylbut-2-en-1-yl)-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4,6,8,11-tetraene-10,14-dione)

3D Structure for NP0164035 ((2r,13r,15s)-13-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-6,8-dihydroxy-17,17-dimethyl-5,15-bis(3-methylbut-2-en-1-yl)-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4,6,8,11-tetraene-10,14-dione)