NP-MRD: Showing NP-Card for (2e)-4-[(1s,2s,13s,15r)-7-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enal (NP0216526)

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Record Information

Version

2.0

Created at

2022-09-05 16:31:52 UTC

Updated at

2022-09-05 16:31:52 UTC

NP-MRD ID

NP0216526

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

CHEMBL4475917 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. (2e)-4-[(1s,2s,13s,15r)-7-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enal is found in Garcinia hanburyi. Based on a literature review very few articles have been published on CHEMBL4475917.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052218312D          

 45 49  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309052218312D          

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   12.4083   -0.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6896   -0.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6811   -1.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9795   -0.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2608   -0.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5506   -0.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8319   -0.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8234   -1.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1217   -0.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3854   -0.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5214   -0.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2342    0.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8085    0.9295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4208    0.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4232    1.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8313    2.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3996    2.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7926    3.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5749    2.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8947   -0.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1819   -0.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9953   -1.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2373   -1.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6996   -1.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0455   -2.4843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8833   -1.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5301   -2.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7385   -1.9494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8969   -1.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7739   -0.1984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1160    0.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2489    0.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4017    1.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6432   -0.3433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3906   -0.7820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6527    0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2427    0.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9692    1.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1584    1.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5065    2.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2330    3.1647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0034   -1.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2391   -1.9423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3842   -0.6937    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0504   -0.1206    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
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 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
 14 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 28 27  1  1  0  0  0
 28 29  1  0  0  0  0
 30 29  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 35 42  1  0  0  0  0
 28 42  1  0  0  0  0
 42 43  2  0  0  0  0
 35 44  1  0  0  0  0
 26 44  1  0  0  0  0
 30 44  1  0  0  0  0
 44 45  1  1  0  0  0
 20 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0216526

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC\C(C)=C\CC1=C(O)C(CC=C(C)C)=C2O[C@@]34[C@H]5C[C@@H](C=C3C(=O)C2=C1O)C(=O)[C@]4(C\C=C(/C)C=O)OC5(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C38H46O7/c1-21(2)10-9-11-23(5)13-15-26-31(40)27(14-12-22(3)4)34-30(32(26)41)33(42)28-18-25-19-29-36(7,8)45-37(35(25)43,38(28,29)44-34)17-16-24(6)20-39/h10,12-13,16,18,20,25,29,40-41H,9,11,14-15,17,19H2,1-8H3/b23-13+,24-16+/t25-,29+,37+,38-/m1/s1

> <INCHI_KEY>
KYPSMUUXSFJTAR-TWXGZCRQSA-N

> <FORMULA>
C38H46O7

> <MOLECULAR_WEIGHT>
614.779

> <EXACT_MASS>
614.324353821

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
69.32488493605686

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
8.071565442

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.296013219980962

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.567785110191137

> <JCHEM_PKA_STRONGEST_BASIC>
-4.0157707039805715

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000001

> <JCHEM_REFRACTIVITY>
180.14350000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

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

> <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      23.162  -0.370   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.821  -1.127   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.805  -2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.495  -0.343   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.153  -1.099   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.828  -0.315   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.486  -1.071   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.470  -2.611   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.161  -0.288   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.786  -1.062   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.173  -0.883   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.637   0.561   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      12.709   1.735   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      10.119   0.818   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.123   2.490   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.885   3.896   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.079   5.208   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.813   6.562   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.540   5.167   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.137  -0.368   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.673  -1.812   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.191  -2.069   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      11.643  -3.599   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.773  -3.123   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.418  -4.637   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.249  -2.682   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.590  -4.128   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.112  -3.639   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.407  -2.088   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.178  -0.370   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.950   0.638   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.331   1.154   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.483   2.354   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.067  -0.641   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.462  -1.460   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.952   0.550   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.053   1.833   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.543   3.286   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.029   3.570   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.546   4.455   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       6.035   5.907   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       3.740  -2.906   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.313  -3.626   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       6.317  -1.295   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       7.561  -0.225   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   22                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   14   21   45                                                  
CONECT   21   20   22   24                                                  
CONECT   22   21   11   23                                                  
CONECT   23   22                                                            
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   44                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   42                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   44                                                  
CONECT   31   30   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31   35                                                       
CONECT   35   34   36   42   44                                             
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40                                                            
CONECT   42   35   28   43                                                  
CONECT   43   42                                                            
CONECT   44   35   26   30   45                                             
CONECT   45   44   20                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₆O₇

Average Mass

614.7790 Da

Monoisotopic Mass

614.32435 Da

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)=CCC\C(C)=C\CC1=C(O)C(CC=C(C)C)=C2O[C@@]34[C@H]5C[C@@H](C=C3C(=O)C2=C1O)C(=O)[C@]4(C\C=C(/C)C=O)OC5(C)C

InChI Identifier

InChI=1S/C38H46O7/c1-21(2)10-9-11-23(5)13-15-26-31(40)27(14-12-22(3)4)34-30(32(26)41)33(42)28-18-25-19-29-36(7,8)45-37(35(25)43,38(28,29)44-34)17-16-24(6)20-39/h10,12-13,16,18,20,25,29,40-41H,9,11,14-15,17,19H2,1-8H3/b23-13+,24-16+/t25-,29+,37+,38-/m1/s1

InChI Key

KYPSMUUXSFJTAR-TWXGZCRQSA-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
Alkyl aryl ether
Phenol
Oxepane
Cyclohexenone
Benzenoid
Vinylogous acid
Alpha,beta-unsaturated aldehyde
Oxolane
Enal
Ketone
Ether
Dialkyl ether
Oxacycle
Organooxygen compound
Organic oxide
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Aldehyde
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	8.07	ChemAxon
pKa (Strongest Acidic)	7.57	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	180.14 m³·mol⁻¹	ChemAxon
Polarizability	69.32 Å³	ChemAxon
Number of Rings	5	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

Not Available

Chemspider ID

8779202

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10603834

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2e)-4-[(1s,2s,13s,15r)-7-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enal (NP0216526)

MOL for NP0216526 ((2e)-4-[(1s,2s,13s,15r)-7-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enal)

3D MOL for NP0216526 ((2e)-4-[(1s,2s,13s,15r)-7-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enal)

3D SDF for NP0216526 ((2e)-4-[(1s,2s,13s,15r)-7-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enal)

3D-SDF for NP0216526 ((2e)-4-[(1s,2s,13s,15r)-7-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enal)

PDB for NP0216526 ((2e)-4-[(1s,2s,13s,15r)-7-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enal)

3D PDB for NP0216526 ((2e)-4-[(1s,2s,13s,15r)-7-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enal)

SMILES for NP0216526 ((2e)-4-[(1s,2s,13s,15r)-7-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enal)

INCHI for NP0216526 ((2e)-4-[(1s,2s,13s,15r)-7-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enal)

Structure for NP0216526 ((2e)-4-[(1s,2s,13s,15r)-7-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enal)

3D Structure for NP0216526 ((2e)-4-[(1s,2s,13s,15r)-7-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0²,¹¹.0²,¹⁵.0⁴,⁹]octadeca-4,6,8,11-tetraen-15-yl]-2-methylbut-2-enal)