NP-MRD: Showing NP-Card for [6-({2-[(benzoyloxy)methyl]-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0²,⁵.0³,⁸]decan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-methoxybenzoate (NP0161291)

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Record Information

Version

2.0

Created at

2022-09-02 19:25:29 UTC

Updated at

2022-09-02 19:25:29 UTC

NP-MRD ID

NP0161291

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[6-({2-[(benzoyloxy)methyl]-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0²,⁵.0³,⁸]decan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-methoxybenzoate

Description

[6-({2-[(Benzoyloxy)methyl]-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0²,⁵.0³,⁸]Decan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-methoxybenzoate belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. [6-({2-[(benzoyloxy)methyl]-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0²,⁵.0³,⁸]decan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-methoxybenzoate is found in Paeonia suffruticosa. [6-({2-[(Benzoyloxy)methyl]-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0²,⁵.0³,⁸]Decan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-methoxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171502292D          

 44 50  0  0  0  0            999 V2000
   -6.5896    3.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0809    4.4333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 41 43  1  0  0  0  0
 13 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004171502292D          

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    0.0400    0.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2966    0.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6717    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1251    2.4084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5233    1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7984    0.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7163    1.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3034    0.3076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4734    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2304    1.0712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6334   -0.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2143   -0.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7275   -1.5287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5459   -1.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8654   -0.6644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0449   -2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8634   -1.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3623   -2.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0428   -3.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243   -3.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7254   -2.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7643    0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4562    0.0277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5811    0.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0898    0.2594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8892    1.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7061    1.7900    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  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
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 20 27  1  0  0  0  0
 26 28  1  0  0  0  0
 17 28  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 15 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 13 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0161291

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1)C(=O)OCC1OC(OC23CC4C2(COC(=O)C2=CC=CC=C2)C2OC4(O)CC3(C)O2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C31H34O13/c1-28-14-30(37)20-12-31(28,29(20,27(43-28)44-30)15-40-25(36)16-6-4-3-5-7-16)42-26-23(34)22(33)21(32)19(41-26)13-39-24(35)17-8-10-18(38-2)11-9-17/h3-11,19-23,26-27,32-34,37H,12-15H2,1-2H3

> <INCHI_KEY>
VVGAQVZLAQTOFF-UHFFFAOYSA-N

> <FORMULA>
C31H34O13

> <MOLECULAR_WEIGHT>
614.6

> <EXACT_MASS>
614.199941155

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
61.21886947732012

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[6-({2-[(benzoyloxy)methyl]-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0²,⁵.0³,⁸]decan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-methoxybenzoate

> <ALOGPS_LOGP>
1.01

> <JCHEM_LOGP>
1.9510786076666675

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.305093409052063

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.54416066610604

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6490929336009525

> <JCHEM_POLAR_SURFACE_AREA>
179.67

> <JCHEM_REFRACTIVITY>
145.58890000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[6-({2-[(benzoyloxy)methyl]-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0²,⁵.0³,⁸]decan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-methoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0     -12.301   7.063   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -11.351   8.276   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -9.826   8.059   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.877   9.272   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.352   9.056   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.777   7.627   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.726   6.415   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.251   6.631   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.252   7.411   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.302   8.623   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -4.677   5.982   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.152   5.766   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.577   4.337   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.052   4.121   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.477   2.693   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.858   2.503   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.690   1.137   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.075   0.350   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.554   1.649   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.254   3.125   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.234   4.496   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.844   3.395   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.357   1.834   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.070   2.300   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.300   0.574   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.750   0.355   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.297   2.000   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.182  -0.077   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.400  -1.592   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.358  -2.854   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.886  -2.660   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.482  -1.240   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.817  -3.887   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.345  -3.693   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.276  -4.920   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.680  -6.339   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.152  -6.533   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.221  -5.306   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.427   1.480   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.852   0.052   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -2.951   1.697   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -3.901   0.484   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -3.527   3.125   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -5.051   3.341   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   43                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   39                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   23   28                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   28                                                  
CONECT   20   19   21   22   27                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   17   24   25                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26   20                                                       
CONECT   28   26   17   19   29                                             
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
CONECT   39   15   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   13   44                                                  
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0  100    0
END

View in JSmol

Synonyms

Value	Source
[6-({2-[(benzoyloxy)methyl]-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0,.0,]decan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-methoxybenzoic acid	Generator
[6-({2-[(benzoyloxy)methyl]-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0²,⁵.0³,⁸]decan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-methoxybenzoic acid	Generator

Chemical Formula

C₃₁H₃₄O₁₃

Average Mass

614.6000 Da

Monoisotopic Mass

614.19994 Da

IUPAC Name

[6-({2-[(benzoyloxy)methyl]-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0²,⁵.0³,⁸]decan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-methoxybenzoate

Traditional Name

[6-({2-[(benzoyloxy)methyl]-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0²,⁵.0³,⁸]decan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-methoxybenzoate

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)C(=O)OCC1OC(OC23CC4C2(COC(=O)C2=CC=CC=C2)C2OC4(O)CC3(C)O2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C31H34O13/c1-28-14-30(37)20-12-31(28,29(20,27(43-28)44-30)15-40-25(36)16-6-4-3-5-7-16)42-26-23(34)22(33)21(32)19(41-26)13-39-24(35)17-8-10-18(38-2)11-9-17/h3-11,19-23,26-27,32-34,37H,12-15H2,1-2H3

InChI Key

VVGAQVZLAQTOFF-UHFFFAOYSA-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
Paeonia suffruticosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glycosides

Alternative Parents

Substituents

Flavonoid o-glycoside
2'-hydroxychalcone
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Phenolic glycoside
Linear 1,3-diarylpropanoid
Cinnamylphenol
Alkyl glycoside
Cinnamic acid or derivatives
Hexose monosaccharide
Hydroxycinnamic acid or derivatives
Glycosyl compound
O-glycosyl compound
Phenoxy compound
Benzoyl
Catechol
Hydroquinone
Phenol ether
Styrene
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Fatty acyl
Monosaccharide
Benzenoid
Oxane
Acryloyl-group
Alpha,beta-unsaturated ketone
Vinylogous acid
Enone
Ketone
Secondary alcohol
Polyol
Oxacycle
Organoheterocyclic compound
Acetal
Organooxygen compound
Alcohol
Primary alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aldehyde
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	1.01	ALOGPS
logP	1.95	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	11.54	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	179.67 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	145.59 m³·mol⁻¹	ChemAxon
Polarizability	61.22 Å³	ChemAxon
Number of Rings	7	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

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

73815109

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [6-({2-[(benzoyloxy)methyl]-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0²,⁵.0³,⁸]decan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-methoxybenzoate (NP0161291)

MOL for NP0161291 ([6-({2-[(benzoyloxy)methyl]-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0²,⁵.0³,⁸]decan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-methoxybenzoate)

3D MOL for NP0161291 ([6-({2-[(benzoyloxy)methyl]-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0²,⁵.0³,⁸]decan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-methoxybenzoate)

3D SDF for NP0161291 ([6-({2-[(benzoyloxy)methyl]-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0²,⁵.0³,⁸]decan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-methoxybenzoate)

3D-SDF for NP0161291 ([6-({2-[(benzoyloxy)methyl]-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0²,⁵.0³,⁸]decan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-methoxybenzoate)

PDB for NP0161291 ([6-({2-[(benzoyloxy)methyl]-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0²,⁵.0³,⁸]decan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-methoxybenzoate)

3D PDB for NP0161291 ([6-({2-[(benzoyloxy)methyl]-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0²,⁵.0³,⁸]decan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-methoxybenzoate)

SMILES for NP0161291 ([6-({2-[(benzoyloxy)methyl]-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0²,⁵.0³,⁸]decan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-methoxybenzoate)

INCHI for NP0161291 ([6-({2-[(benzoyloxy)methyl]-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0²,⁵.0³,⁸]decan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-methoxybenzoate)

Structure for NP0161291 ([6-({2-[(benzoyloxy)methyl]-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0²,⁵.0³,⁸]decan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-methoxybenzoate)

3D Structure for NP0161291 ([6-({2-[(benzoyloxy)methyl]-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0²,⁵.0³,⁸]decan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-methoxybenzoate)