NP-MRD: Showing NP-Card for 3-hydroxy-3-methyl-1-({7-oxofuro[3,2-g]chromen-9-yl}oxy)butan-2-yl 1,3,4-trihydroxy-5-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylate (NP0202666)

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Record Information

Version

2.0

Created at

2022-09-04 21:55:34 UTC

Updated at

2022-09-04 21:55:34 UTC

NP-MRD ID

NP0202666

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-hydroxy-3-methyl-1-({7-oxofuro[3,2-g]chromen-9-yl}oxy)butan-2-yl 1,3,4-trihydroxy-5-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylate

Description

3-Hydroxy-3-methyl-1-({7-oxo-7H-furo[3,2-g]chromen-9-yl}oxy)butan-2-yl 1,3,4-trihydroxy-5-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylate belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one. 3-hydroxy-3-methyl-1-({7-oxofuro[3,2-g]chromen-9-yl}oxy)butan-2-yl 1,3,4-trihydroxy-5-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylate is found in Heracleum candicans. 3-Hydroxy-3-methyl-1-({7-oxo-7H-furo[3,2-g]chromen-9-yl}oxy)butan-2-yl 1,3,4-trihydroxy-5-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171513562D          

 47 51  0  0  0  0            999 V2000
   -2.7514    8.4332    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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M  END


  Mrv1533004171513562D          

 47 51  0  0  0  0            999 V2000
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   -0.1339    3.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6786    3.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7392    3.2340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9267    1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1142    1.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1679    0.9083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4161    2.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2285    2.1723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8532   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3683   -1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8532   -1.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7648    0.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9398    2.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    1.7771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0676    5.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5979    6.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3157    6.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8460    7.5147    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
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 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
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  2  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  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 27 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 26 39  2  0  0  0  0
 35 39  1  0  0  0  0
 23 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
  5 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
  3 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0202666

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C=CC(=O)OC2CC(O)(CC(O)C2O)C(=O)OC(COC2=C3OC=CC3=CC3=C2OC(=O)C=C3)C(C)(C)O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H34O14/c1-32(2,40)24(16-44-30-28-19(10-11-43-28)13-18-6-9-26(37)47-29(18)30)46-31(39)33(41)14-21(35)27(38)23(15-33)45-25(36)8-5-17-4-7-20(34)22(12-17)42-3/h4-13,21,23-24,27,34-35,38,40-41H,14-16H2,1-3H3

> <INCHI_KEY>
OLPWNMQCTIHXKY-UHFFFAOYSA-N

> <FORMULA>
C33H34O14

> <MOLECULAR_WEIGHT>
654.621

> <EXACT_MASS>
654.194855775

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
65.40224912676975

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-3-methyl-1-({7-oxo-7H-furo[3,2-g]chromen-9-yl}oxy)butan-2-yl 1,3,4-trihydroxy-5-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylate

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
1.7033619119999992

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.137493145327822

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.86540842884954

> <JCHEM_PKA_STRONGEST_BASIC>
-2.921332156073079

> <JCHEM_POLAR_SURFACE_AREA>
211.64999999999998

> <JCHEM_REFRACTIVITY>
162.3895

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-3-methyl-1-({7-oxofuro[3,2-g]chromen-9-yl}oxy)butan-2-yl 1,3,4-trihydroxy-5-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylate

> <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      -5.136  15.742   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.146  14.562   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.673  13.115   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.683  11.935   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.210  10.488   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.220   9.309   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.746   7.861   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.756   6.682   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.283   5.235   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.240   6.949   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.250   5.769   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.267   6.037   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.257   4.857   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.246   6.037   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.730   3.410   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.213   3.143   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.313   1.696   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.777   4.322   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.293   4.055   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.590   4.087   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.924   4.857   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       3.590   2.547   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.924   1.777   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.258  -0.533   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.591  -2.843   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.925  -2.073   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      10.259  -2.843   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      11.592  -2.073   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      10.259  -4.383   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.925  -5.153   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.591  -4.383   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.258  -5.153   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.924  -4.383   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.459  -4.859   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.554  -3.613   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.459  -2.367   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.258   2.547   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.028   1.213   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.488   3.881   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       7.591   3.317   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -5.726  10.221   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.716  11.401   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.189  12.848   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -7.179  14.027   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   46                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   44                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15   20                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   11   19                                                  
CONECT   19   18                                                            
CONECT   20   13   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   40                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   39                                                  
CONECT   27   26   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   27   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   39                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   26   35                                                  
CONECT   40   23   41   42   43                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   40                                                            
CONECT   44    5   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45    3   47                                                  
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  102    0
END

View in JSmol

Synonyms

Value	Source
3-Hydroxy-3-methyl-1-({7-oxo-7H-furo[3,2-g]chromen-9-yl}oxy)butan-2-yl 1,3,4-trihydroxy-5-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid	Generator

Chemical Formula

C₃₃H₃₄O₁₄

Average Mass

654.6210 Da

Monoisotopic Mass

654.19486 Da

IUPAC Name

3-hydroxy-3-methyl-1-({7-oxo-7H-furo[3,2-g]chromen-9-yl}oxy)butan-2-yl 1,3,4-trihydroxy-5-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylate

Traditional Name

3-hydroxy-3-methyl-1-({7-oxofuro[3,2-g]chromen-9-yl}oxy)butan-2-yl 1,3,4-trihydroxy-5-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylate

CAS Registry Number

Not Available

SMILES

COC1=CC(C=CC(=O)OC2CC(O)(CC(O)C2O)C(=O)OC(COC2=C3OC=CC3=CC3=C2OC(=O)C=C3)C(C)(C)O)=CC=C1O

InChI Identifier

InChI=1S/C33H34O14/c1-32(2,40)24(16-44-30-28-19(10-11-43-28)13-18-6-9-26(37)47-29(18)30)46-31(39)33(41)14-21(35)27(38)23(15-33)45-25(36)8-5-17-4-7-20(34)22(12-17)42-3/h4-13,21,23-24,27,34-35,38,40-41H,14-16H2,1-3H3

InChI Key

OLPWNMQCTIHXKY-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
Heracleum candicans	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Furanocoumarins

Direct Parent

Psoralens

Alternative Parents

Substituents

Psoralen
Quinic acid
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Benzopyran
Methoxyphenol
1-benzopyran
Benzofuran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Styrene
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Cyclohexanol
Fatty acid ester
Phenol
Pyranone
Benzenoid
Fatty acyl
Pyran
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Cyclitol or derivatives
Tertiary alcohol
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Furan
Cyclic alcohol
Heteroaromatic compound
Secondary alcohol
Lactone
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Ether
Organic oxygen compound
Alcohol
Organic oxide
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
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	2.15	ALOGPS
logP	1.7	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	9.87	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	211.65 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	162.39 m³·mol⁻¹	ChemAxon
Polarizability	65.4 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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-hydroxy-3-methyl-1-({7-oxofuro[3,2-g]chromen-9-yl}oxy)butan-2-yl 1,3,4-trihydroxy-5-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylate (NP0202666)

MOL for NP0202666 (3-hydroxy-3-methyl-1-({7-oxofuro[3,2-g]chromen-9-yl}oxy)butan-2-yl 1,3,4-trihydroxy-5-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylate)

3D MOL for NP0202666 (3-hydroxy-3-methyl-1-({7-oxofuro[3,2-g]chromen-9-yl}oxy)butan-2-yl 1,3,4-trihydroxy-5-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylate)

3D SDF for NP0202666 (3-hydroxy-3-methyl-1-({7-oxofuro[3,2-g]chromen-9-yl}oxy)butan-2-yl 1,3,4-trihydroxy-5-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylate)

3D-SDF for NP0202666 (3-hydroxy-3-methyl-1-({7-oxofuro[3,2-g]chromen-9-yl}oxy)butan-2-yl 1,3,4-trihydroxy-5-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylate)

PDB for NP0202666 (3-hydroxy-3-methyl-1-({7-oxofuro[3,2-g]chromen-9-yl}oxy)butan-2-yl 1,3,4-trihydroxy-5-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylate)

3D PDB for NP0202666 (3-hydroxy-3-methyl-1-({7-oxofuro[3,2-g]chromen-9-yl}oxy)butan-2-yl 1,3,4-trihydroxy-5-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylate)

SMILES for NP0202666 (3-hydroxy-3-methyl-1-({7-oxofuro[3,2-g]chromen-9-yl}oxy)butan-2-yl 1,3,4-trihydroxy-5-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylate)

INCHI for NP0202666 (3-hydroxy-3-methyl-1-({7-oxofuro[3,2-g]chromen-9-yl}oxy)butan-2-yl 1,3,4-trihydroxy-5-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylate)

Structure for NP0202666 (3-hydroxy-3-methyl-1-({7-oxofuro[3,2-g]chromen-9-yl}oxy)butan-2-yl 1,3,4-trihydroxy-5-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylate)

3D Structure for NP0202666 (3-hydroxy-3-methyl-1-({7-oxofuro[3,2-g]chromen-9-yl}oxy)butan-2-yl 1,3,4-trihydroxy-5-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylate)