NP-MRD: Showing NP-Card for (4-{[9-({[2-(4-hydroxyphenyl)acetyl]oxy}methyl)-3,6-dimethyl-2,7-dioxo-3h,3ah,4h,5h,9ah,9bh-azuleno[4,5-b]furan-4-yl]oxy}-6-methyl-3-methylidene-2,7-dioxo-3ah,4h,5h,9ah,9bh-azuleno[4,5-b]furan-9-yl)methyl 2-(4-hydroxyphenyl)acetate (NP0156032)

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Record Information

Version

2.0

Created at

2022-09-02 13:11:18 UTC

Updated at

2022-09-02 13:11:19 UTC

NP-MRD ID

NP0156032

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4-{[9-({[2-(4-hydroxyphenyl)acetyl]oxy}methyl)-3,6-dimethyl-2,7-dioxo-3h,3ah,4h,5h,9ah,9bh-azuleno[4,5-b]furan-4-yl]oxy}-6-methyl-3-methylidene-2,7-dioxo-3ah,4h,5h,9ah,9bh-azuleno[4,5-b]furan-9-yl)methyl 2-(4-hydroxyphenyl)acetate

Description

(4-{[9-({[2-(4-Hydroxyphenyl)acetyl]oxy}methyl)-3,6-dimethyl-2,7-dioxo-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl]oxy}-6-methyl-3-methylidene-2,7-dioxo-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-9-yl)methyl 2-(4-hydroxyphenyl)acetate belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. (4-{[9-({[2-(4-hydroxyphenyl)acetyl]oxy}methyl)-3,6-dimethyl-2,7-dioxo-3h,3ah,4h,5h,9ah,9bh-azuleno[4,5-b]furan-4-yl]oxy}-6-methyl-3-methylidene-2,7-dioxo-3ah,4h,5h,9ah,9bh-azuleno[4,5-b]furan-9-yl)methyl 2-(4-hydroxyphenyl)acetate is found in Lactuca indica. These are carboxylic acids containing exactly four carboxyl groups (4-{[9-({[2-(4-hydroxyphenyl)acetyl]oxy}methyl)-3,6-dimethyl-2,7-dioxo-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl]oxy}-6-methyl-3-methylidene-2,7-dioxo-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-9-yl)methyl 2-(4-hydroxyphenyl)acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261502582D          

 59 66  0  0  0  0            999 V2000
    0.3475    1.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9881    2.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7764    2.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0778    3.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6653    4.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8495    4.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    3.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4433    4.0885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0096    3.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8482    5.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
  8 13  1  0  0  0  0
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 14 15  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
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 27 28  2  0  0  0  0
 22 28  1  0  0  0  0
  6 29  1  0  0  0  0
  4 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
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 33 59  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004261502582D          

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 33 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0156032

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C2C(OC1=O)C1C(COC(=O)CC3=CC=C(O)C=C3)=CC(=O)C1=C(C)CC2OC1CC(C)=C2C(C3OC(=O)C(=C)C13)C(COC(=O)CC1=CC=C(O)C=C1)=CC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C46H44O13/c1-21-13-33(39-23(3)45(53)58-43(39)41-27(17-31(49)37(21)41)19-55-35(51)15-25-5-9-29(47)10-6-25)57-34-14-22(2)38-32(50)18-28(42(38)44-40(34)24(4)46(54)59-44)20-56-36(52)16-26-7-11-30(48)12-8-26/h5-12,17-18,24,33-34,39-44,47-48H,3,13-16,19-20H2,1-2,4H3

> <INCHI_KEY>
OTYHDULWLBXHKM-UHFFFAOYSA-N

> <FORMULA>
C46H44O13

> <MOLECULAR_WEIGHT>
804.845

> <EXACT_MASS>
804.278191477

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
83.08652846257219

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4-{[9-({[2-(4-hydroxyphenyl)acetyl]oxy}methyl)-6-methyl-3-methylidene-2,7-dioxo-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl]oxy}-3,6-dimethyl-2,7-dioxo-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-9-yl)methyl 2-(4-hydroxyphenyl)acetate

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
4.9283664453333325

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.797001488812787

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.195242910877322

> <JCHEM_PKA_STRONGEST_BASIC>
-4.173998664470456

> <JCHEM_POLAR_SURFACE_AREA>
189.03

> <JCHEM_REFRACTIVITY>
212.12530000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4-{[9-({[2-(4-hydroxyphenyl)acetyl]oxy}methyl)-6-methyl-3-methylidene-2,7-dioxo-3aH,4H,5H,9aH,9bH-azuleno[4,5-b]furan-4-yl]oxy}-3,6-dimethyl-2,7-dioxo-3H,3aH,4H,5H,9aH,9bH-azuleno[4,5-b]furan-9-yl)methyl 2-(4-hydroxyphenyl)acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0       0.649   3.651   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.014   5.147   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.439   5.731   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.711   4.864   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.183   5.317   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.745   6.751   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.975   8.085   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.452   8.314   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.324   7.267   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.827   7.632   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.018   6.322   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.518   6.207   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.200   9.833   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.567  10.543   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.664   9.462   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.183   9.714   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.823  10.522   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.731  12.060   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.353  12.748   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.932  11.900   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.261  14.286   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.116  14.975   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.401  14.126   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.779  14.815   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.871  16.352   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -5.248  17.041   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.585  17.201   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.208  16.512   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.281   6.866   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.482   3.341   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.686   2.381   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.073   3.049   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.461   2.381   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.803   0.879   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.843  -0.325   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.303  -0.325   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.455  -1.610   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.970  -1.200   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.766  -2.161   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.901   0.338   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.616   1.186   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.343   0.879   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.691  -1.610   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.176  -1.200   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.245   0.338   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      10.530   1.186   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       7.150  -3.052   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       8.128  -4.241   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       7.587  -5.683   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       6.068  -5.935   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       8.565  -6.873   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.024  -8.315   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       9.002  -9.504   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       8.461 -10.946   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       6.942 -11.198   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       6.401 -12.640   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       5.964 -10.009   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       6.505  -8.567   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       8.665   3.341   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5   30                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   29                                                  
CONECT    7    6    8   15                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8    3   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10    2   12                                                  
CONECT   12   11                                                            
CONECT   13    8   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14    7   16                                                  
CONECT   16   15                                                            
CONECT   17   13   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   22                                                       
CONECT   29    6                                                            
CONECT   30    4   31                                                       
CONECT   31   30   32   42                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   59                                                  
CONECT   34   33   35   45                                                  
CONECT   35   34   36   43                                                  
CONECT   36   35   37   42                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   31   36                                                  
CONECT   43   35   44   47                                                  
CONECT   44   43   45                                                       
CONECT   45   44   34   46                                                  
CONECT   46   45                                                            
CONECT   47   43   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53   58                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57   52                                                       
CONECT   59   33                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  132    0
END

View in JSmol

Synonyms

Value	Source
(4-{[9-({[2-(4-hydroxyphenyl)acetyl]oxy}methyl)-3,6-dimethyl-2,7-dioxo-2H,3H,3ah,4H,5H,7H,9ah,9BH-azuleno[4,5-b]furan-4-yl]oxy}-6-methyl-3-methylidene-2,7-dioxo-2H,3H,3ah,4H,5H,7H,9ah,9BH-azuleno[4,5-b]furan-9-yl)methyl 2-(4-hydroxyphenyl)acetic acid	Generator

Chemical Formula

C₄₆H₄₄O₁₃

Average Mass

804.8450 Da

Monoisotopic Mass

804.27819 Da

IUPAC Name

(4-{[9-({[2-(4-hydroxyphenyl)acetyl]oxy}methyl)-6-methyl-3-methylidene-2,7-dioxo-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl]oxy}-3,6-dimethyl-2,7-dioxo-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-9-yl)methyl 2-(4-hydroxyphenyl)acetate

Traditional Name

(4-{[9-({[2-(4-hydroxyphenyl)acetyl]oxy}methyl)-6-methyl-3-methylidene-2,7-dioxo-3aH,4H,5H,9aH,9bH-azuleno[4,5-b]furan-4-yl]oxy}-3,6-dimethyl-2,7-dioxo-3H,3aH,4H,5H,9aH,9bH-azuleno[4,5-b]furan-9-yl)methyl 2-(4-hydroxyphenyl)acetate

CAS Registry Number

Not Available

SMILES

CC1C2C(OC1=O)C1C(COC(=O)CC3=CC=C(O)C=C3)=CC(=O)C1=C(C)CC2OC1CC(C)=C2C(C3OC(=O)C(=C)C13)C(COC(=O)CC1=CC=C(O)C=C1)=CC2=O

InChI Identifier

InChI=1S/C46H44O13/c1-21-13-33(39-23(3)45(53)58-43(39)41-27(17-31(49)37(21)41)19-55-35(51)15-25-5-9-29(47)10-6-25)57-34-14-22(2)38-32(50)18-28(42(38)44-40(34)24(4)46(54)59-44)20-56-36(52)16-26-7-11-30(48)12-8-26/h5-12,17-18,24,33-34,39-44,47-48H,3,13-16,19-20H2,1-2,4H3

InChI Key

OTYHDULWLBXHKM-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
Lactuca indica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Gamma butyrolactone
Benzenoid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Oxolane
Carboxylic acid ester
Ketone
Lactone
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
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	3.37	ALOGPS
logP	4.93	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	9.2	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	189.03 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	212.13 m³·mol⁻¹	ChemAxon
Polarizability	83.09 Å³	ChemAxon
Number of Rings	8	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 (4-{[9-({[2-(4-hydroxyphenyl)acetyl]oxy}methyl)-3,6-dimethyl-2,7-dioxo-3h,3ah,4h,5h,9ah,9bh-azuleno[4,5-b]furan-4-yl]oxy}-6-methyl-3-methylidene-2,7-dioxo-3ah,4h,5h,9ah,9bh-azuleno[4,5-b]furan-9-yl)methyl 2-(4-hydroxyphenyl)acetate (NP0156032)

MOL for NP0156032 ((4-{[9-({[2-(4-hydroxyphenyl)acetyl]oxy}methyl)-3,6-dimethyl-2,7-dioxo-3h,3ah,4h,5h,9ah,9bh-azuleno[4,5-b]furan-4-yl]oxy}-6-methyl-3-methylidene-2,7-dioxo-3ah,4h,5h,9ah,9bh-azuleno[4,5-b]furan-9-yl)methyl 2-(4-hydroxyphenyl)acetate)

3D MOL for NP0156032 ((4-{[9-({[2-(4-hydroxyphenyl)acetyl]oxy}methyl)-3,6-dimethyl-2,7-dioxo-3h,3ah,4h,5h,9ah,9bh-azuleno[4,5-b]furan-4-yl]oxy}-6-methyl-3-methylidene-2,7-dioxo-3ah,4h,5h,9ah,9bh-azuleno[4,5-b]furan-9-yl)methyl 2-(4-hydroxyphenyl)acetate)

3D SDF for NP0156032 ((4-{[9-({[2-(4-hydroxyphenyl)acetyl]oxy}methyl)-3,6-dimethyl-2,7-dioxo-3h,3ah,4h,5h,9ah,9bh-azuleno[4,5-b]furan-4-yl]oxy}-6-methyl-3-methylidene-2,7-dioxo-3ah,4h,5h,9ah,9bh-azuleno[4,5-b]furan-9-yl)methyl 2-(4-hydroxyphenyl)acetate)

3D-SDF for NP0156032 ((4-{[9-({[2-(4-hydroxyphenyl)acetyl]oxy}methyl)-3,6-dimethyl-2,7-dioxo-3h,3ah,4h,5h,9ah,9bh-azuleno[4,5-b]furan-4-yl]oxy}-6-methyl-3-methylidene-2,7-dioxo-3ah,4h,5h,9ah,9bh-azuleno[4,5-b]furan-9-yl)methyl 2-(4-hydroxyphenyl)acetate)

PDB for NP0156032 ((4-{[9-({[2-(4-hydroxyphenyl)acetyl]oxy}methyl)-3,6-dimethyl-2,7-dioxo-3h,3ah,4h,5h,9ah,9bh-azuleno[4,5-b]furan-4-yl]oxy}-6-methyl-3-methylidene-2,7-dioxo-3ah,4h,5h,9ah,9bh-azuleno[4,5-b]furan-9-yl)methyl 2-(4-hydroxyphenyl)acetate)

3D PDB for NP0156032 ((4-{[9-({[2-(4-hydroxyphenyl)acetyl]oxy}methyl)-3,6-dimethyl-2,7-dioxo-3h,3ah,4h,5h,9ah,9bh-azuleno[4,5-b]furan-4-yl]oxy}-6-methyl-3-methylidene-2,7-dioxo-3ah,4h,5h,9ah,9bh-azuleno[4,5-b]furan-9-yl)methyl 2-(4-hydroxyphenyl)acetate)

SMILES for NP0156032 ((4-{[9-({[2-(4-hydroxyphenyl)acetyl]oxy}methyl)-3,6-dimethyl-2,7-dioxo-3h,3ah,4h,5h,9ah,9bh-azuleno[4,5-b]furan-4-yl]oxy}-6-methyl-3-methylidene-2,7-dioxo-3ah,4h,5h,9ah,9bh-azuleno[4,5-b]furan-9-yl)methyl 2-(4-hydroxyphenyl)acetate)

INCHI for NP0156032 ((4-{[9-({[2-(4-hydroxyphenyl)acetyl]oxy}methyl)-3,6-dimethyl-2,7-dioxo-3h,3ah,4h,5h,9ah,9bh-azuleno[4,5-b]furan-4-yl]oxy}-6-methyl-3-methylidene-2,7-dioxo-3ah,4h,5h,9ah,9bh-azuleno[4,5-b]furan-9-yl)methyl 2-(4-hydroxyphenyl)acetate)

Structure for NP0156032 ((4-{[9-({[2-(4-hydroxyphenyl)acetyl]oxy}methyl)-3,6-dimethyl-2,7-dioxo-3h,3ah,4h,5h,9ah,9bh-azuleno[4,5-b]furan-4-yl]oxy}-6-methyl-3-methylidene-2,7-dioxo-3ah,4h,5h,9ah,9bh-azuleno[4,5-b]furan-9-yl)methyl 2-(4-hydroxyphenyl)acetate)

3D Structure for NP0156032 ((4-{[9-({[2-(4-hydroxyphenyl)acetyl]oxy}methyl)-3,6-dimethyl-2,7-dioxo-3h,3ah,4h,5h,9ah,9bh-azuleno[4,5-b]furan-4-yl]oxy}-6-methyl-3-methylidene-2,7-dioxo-3ah,4h,5h,9ah,9bh-azuleno[4,5-b]furan-9-yl)methyl 2-(4-hydroxyphenyl)acetate)