NP-MRD: Showing NP-Card for 3-({3-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]icosa-1,3,5,7,9(19),12(20),13,15-octaene-10,17-dione (NP0179661)

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Record Information

Version

2.0

Created at

2022-09-03 17:52:37 UTC

Updated at

2022-09-03 17:52:37 UTC

NP-MRD ID

NP0179661

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-({3-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]icosa-1,3,5,7,9(19),12(20),13,15-octaene-10,17-dione

Description

3-({3-[(3,5-Dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]Icosa-1,3,5,7,9(19),12(20),13,15-octaene-10,17-dione belongs to the class of organic compounds known as naphthopyranone glycosides. Naphthopyranone glycosides are compounds containing a carbohydrate moiety glycosidically linked to a naphthopyranone moiety. 3-({3-[(3,5-Dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]Icosa-1,3,5,7,9(19),12(20),13,15-octaene-10,17-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241523282D          

 46 52  0  0  0  0            999 V2000
    5.2265   -2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4164   -2.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3362   -3.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7961   -2.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0662   -1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763   -1.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5261   -1.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5261    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2560    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4459    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0957    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4 45  1  0  0  0  0
  3 46  1  0  0  0  0
M  END

     RDKit          3D

 78 84  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004241523282D          

 46 52  0  0  0  0            999 V2000
    5.2265   -2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5261    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2560    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4459    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9058    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0957    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4444    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2546    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5246    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9845   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1744   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3657   -0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0957   -1.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758   -0.6789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2546   -1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1744    1.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6358    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9058    2.9071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758    1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9860    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2560    2.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9860   -2.7057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7159   -3.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9058   -3.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6358   -4.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758   -5.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9860   -4.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2560   -4.1089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5261   -5.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9058   -5.8239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1744   -4.5766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4444   -5.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3657   -3.0175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0662   -3.9530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6864   -3.6412    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  1  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
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 15 25  1  0  0  0  0
 21 26  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 16 30  1  0  0  0  0
 30 31  2  0  0  0  0
 13 31  1  0  0  0  0
 31 32  1  0  0  0  0
  5 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 39  1  0  0  0  0
 38 40  1  0  0  0  0
 37 41  1  0  0  0  0
 36 42  1  0  0  0  0
 42 43  1  0  0  0  0
 35 44  1  0  0  0  0
  4 45  1  0  0  0  0
  3 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0179661

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1C(O)C(C)OC(OC2C(O)C(O)C(C)OC2OC2=CC=CC3=C2C2=C4C(C(=O)OC5=C4C(=C(C)C=C5)C(=O)O2)=C3O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C32H32O14/c1-10-8-9-15-18-16(10)29(38)45-26-17-13(23(35)20(19(18)26)30(39)43-15)6-5-7-14(17)44-32-28(24(36)21(33)11(2)42-32)46-31-25(37)27(40-4)22(34)12(3)41-31/h5-9,11-12,21-22,24-25,27-28,31-37H,1-4H3

> <INCHI_KEY>
PONPPNYZKHNPKZ-UHFFFAOYSA-N

> <FORMULA>
C32H32O14

> <MOLECULAR_WEIGHT>
640.594

> <EXACT_MASS>
640.17920571

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
62.7246687592438

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-({3-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
2.4739939053333337

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.165346815580692

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.06725965989733

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612497219002349

> <JCHEM_POLAR_SURFACE_AREA>
199.89999999999998

> <JCHEM_REFRACTIVITY>
154.3587

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-({3-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       9.756  -3.887   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.244  -4.178   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.740  -5.633   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.228  -5.924   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.219  -4.760   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.723  -3.304   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.236  -3.013   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       4.715  -2.140   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.219  -0.685   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.732  -0.394   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.236   1.061   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.228   2.225   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.715   1.934   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.211   0.479   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.699   0.188   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.691   1.352   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.179   1.061   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.830   2.225   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.342   1.934   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.846   0.479   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.838  -0.685   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.326  -0.394   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.683  -1.558   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.179  -3.013   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.195  -1.267   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.342  -2.140   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.326   3.680   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.187   3.971   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.691   5.427   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.195   2.807   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.707   3.098   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.211   4.553   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       3.707  -5.051   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.203  -6.506   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.691  -6.797   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.187  -8.252   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.195  -9.416   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.707  -9.125   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.211  -7.670   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.715 -10.289   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.691 -10.871   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -0.326  -8.543   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.830  -9.998   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       0.683  -5.633   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       5.723  -7.379   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       8.748  -6.797   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   46                                                  
CONECT    4    3    5   45                                                  
CONECT    5    4    6   33                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   31                                                  
CONECT   14   13    9   15                                                  
CONECT   15   14   16   25                                                  
CONECT   16   15   17   30                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19   27                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   17   23                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   15                                                       
CONECT   26   21                                                            
CONECT   27   18   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   16   31                                                  
CONECT   31   30   13   32                                                  
CONECT   32   31                                                            
CONECT   33    5   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36   44                                                  
CONECT   36   35   37   42                                                  
CONECT   37   36   38   41                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38   34                                                       
CONECT   40   38                                                            
CONECT   41   37                                                            
CONECT   42   36   43                                                       
CONECT   43   42                                                            
CONECT   44   35                                                            
CONECT   45    4                                                            
CONECT   46    3                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₃₂O₁₄

Average Mass

640.5940 Da

Monoisotopic Mass

640.17921 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1C(O)C(C)OC(OC2C(O)C(O)C(C)OC2OC2=CC=CC3=C2C2=C4C(C(=O)OC5=C4C(=C(C)C=C5)C(=O)O2)=C3O)C1O

InChI Identifier

InChI=1S/C32H32O14/c1-10-8-9-15-18-16(10)29(38)45-26-17-13(23(35)20(19(18)26)30(39)43-15)6-5-7-14(17)44-32-28(24(36)21(33)11(2)42-32)46-31-25(37)27(40-4)22(34)12(3)41-31/h5-9,11-12,21-22,24-25,27-28,31-37H,1-4H3

InChI Key

PONPPNYZKHNPKZ-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyranone glycosides. Naphthopyranone glycosides are compounds containing a carbohydrate moiety glycosidically linked to a naphthopyranone moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Naphthopyranones

Direct Parent

Naphthopyranone glycosides

Alternative Parents

Substituents

Naphthopyranone glycoside
Phenolic glycoside
1-naphthol
Coumarin
Disaccharide
Glycosyl compound
O-glycosyl compound
Isocoumarin
Naphthalene
Benzopyran
1-benzopyran
2-benzopyran
Pyranone
Oxane
Benzenoid
Pyran
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Lactone
Acetal
Dialkyl ether
Ether
Oxacycle
Alcohol
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Organooxygen 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	1.65	ALOGPS
logP	2.47	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	9.07	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	199.9 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	154.36 m³·mol⁻¹	ChemAxon
Polarizability	62.72 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	No	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

5351130

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-({3-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]icosa-1,3,5,7,9(19),12(20),13,15-octaene-10,17-dione (NP0179661)

MOL for NP0179661 (3-({3-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]icosa-1,3,5,7,9(19),12(20),13,15-octaene-10,17-dione)

3D MOL for NP0179661 (3-({3-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]icosa-1,3,5,7,9(19),12(20),13,15-octaene-10,17-dione)

3D SDF for NP0179661 (3-({3-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]icosa-1,3,5,7,9(19),12(20),13,15-octaene-10,17-dione)

3D-SDF for NP0179661 (3-({3-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]icosa-1,3,5,7,9(19),12(20),13,15-octaene-10,17-dione)

PDB for NP0179661 (3-({3-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]icosa-1,3,5,7,9(19),12(20),13,15-octaene-10,17-dione)

3D PDB for NP0179661 (3-({3-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]icosa-1,3,5,7,9(19),12(20),13,15-octaene-10,17-dione)

SMILES for NP0179661 (3-({3-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]icosa-1,3,5,7,9(19),12(20),13,15-octaene-10,17-dione)

INCHI for NP0179661 (3-({3-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]icosa-1,3,5,7,9(19),12(20),13,15-octaene-10,17-dione)

Structure for NP0179661 (3-({3-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]icosa-1,3,5,7,9(19),12(20),13,15-octaene-10,17-dione)

3D Structure for NP0179661 (3-({3-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]icosa-1,3,5,7,9(19),12(20),13,15-octaene-10,17-dione)