NP-MRD: Showing NP-Card for {8-[5,13-bis(3,4-dihydroxyphenyl)-6,9,17,19,21-pentahydroxy-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaen-7-yl]-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-4-yl}acetic acid (NP0210855)

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Record Information

Version

2.0

Created at

2022-09-05 08:51:41 UTC

Updated at

2022-09-05 08:51:41 UTC

NP-MRD ID

NP0210855

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{8-[5,13-bis(3,4-dihydroxyphenyl)-6,9,17,19,21-pentahydroxy-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaen-7-yl]-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-4-yl}acetic acid

Description

2-{8-[5,13-Bis(3,4-dihydroxyphenyl)-6,9,17,19,21-pentahydroxy-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]Henicosa-2(11),3(8),9,15,17,19-hexaen-7-yl]-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl}acetic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. {8-[5,13-bis(3,4-dihydroxyphenyl)-6,9,17,19,21-pentahydroxy-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaen-7-yl]-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-4-yl}acetic acid is found in Arachniodes sporadosora. 2-{8-[5,13-Bis(3,4-dihydroxyphenyl)-6,9,17,19,21-pentahydroxy-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]Henicosa-2(11),3(8),9,15,17,19-hexaen-7-yl]-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl}acetic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171502522D          

 67 76  0  0  0  0            999 V2000
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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
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  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
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M  END

     RDKit          3D

105114  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004171502522D          

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M  END
> <DATABASE_ID>
NP0210855

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1C(CC(O)=O)C2=C(O)C=C(O)C(C3C(O)C(OC4=C3C(O)=CC3=C4C4C(O)C(OC5=CC(O)=CC(O)=C45)(O3)C3=CC=C(O)C(O)=C3)C3=CC=C(O)C(O)=C3)=C2OC1C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C47H38O20/c48-18-10-26(55)34-30(11-18)66-47(17-3-6-22(51)25(54)9-17)46(63)39(34)37-31(67-47)14-29(58)36-38(41(62)43(65-45(36)37)16-2-5-21(50)24(53)8-16)35-28(57)13-27(56)33-19(12-32(59)60)40(61)42(64-44(33)35)15-1-4-20(49)23(52)7-15/h1-11,13-14,19,38-43,46,48-58,61-63H,12H2,(H,59,60)

> <INCHI_KEY>
PCFVIHJYMQZKLI-UHFFFAOYSA-N

> <FORMULA>
C47H38O20

> <MOLECULAR_WEIGHT>
922.801

> <EXACT_MASS>
922.195643624

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
89.90437122846797

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{8-[5,13-bis(3,4-dihydroxyphenyl)-6,9,17,19,21-pentahydroxy-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15,17,19-hexaen-7-yl]-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl}acetic acid

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
4.400469821333333

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.626132112641951

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2548048592504455

> <JCHEM_PKA_STRONGEST_BASIC>
-5.216365311029041

> <JCHEM_POLAR_SURFACE_AREA>
357.44000000000005

> <JCHEM_REFRACTIVITY>
227.44259999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{8-[5,13-bis(3,4-dihydroxyphenyl)-6,9,17,19,21-pentahydroxy-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15,17,19-hexaen-7-yl]-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl}acetic acid

> <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  O   UNK     0     -10.669   1.540   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0     -10.669  -0.000   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -9.336  -2.310   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -8.002   6.160   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.335   9.240   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.762   4.914   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.154   8.869   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.924  10.202   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.525  11.690   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.808  12.460   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.410  13.947   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.499  15.036   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.100  16.524   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.986  14.638   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.385  13.150   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.872  12.752   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.296  12.061   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.066  10.728   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.137   9.966   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.197   8.849   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.451  10.001   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.388  11.223   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.915  11.022   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.504   9.599   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       7.031   9.398   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       4.567   8.377   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       5.156   6.955   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       3.040   8.578   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -9.336   8.470   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -10.669   9.240   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -10.669  10.780   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0     -12.003  11.550   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -9.336  11.550   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -9.336  13.090   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -8.002  10.780   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -12.003   3.850   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -13.337   4.620   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -13.337   6.160   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0     -14.670   6.930   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0     -12.003   6.930   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0     -12.003   8.470   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0     -10.669   6.160   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   59                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    3    9   57                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   57                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   49                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   40                                                  
CONECT   21   20   15   22                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   40                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   38   41                                             
CONECT   28   27   29                                                       
CONECT   29   28   30   36                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   29   37                                                  
CONECT   37   36   38   40                                                  
CONECT   38   37   27   39                                                  
CONECT   39   38                                                            
CONECT   40   37   20   25                                                  
CONECT   41   27   42   48                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   41                                                       
CONECT   49   18   50   56                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   49                                                       
CONECT   57   14    8   58                                                  
CONECT   58   57   59                                                       
CONECT   59   58    2   60                                                  
CONECT   60   59   61   67                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   60                                                       
MASTER        0    0    0    0    0    0    0    0   67    0  152    0
END

View in JSmol

Synonyms

Value	Source
2-{8-[5,13-bis(3,4-dihydroxyphenyl)-6,9,17,19,21-pentahydroxy-4,12,14-trioxapentacyclo[11.7.1.0,.0,.0,]henicosa-2(11),3(8),9,15,17,19-hexaen-7-yl]-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl}acetate	Generator
2-{8-[5,13-bis(3,4-dihydroxyphenyl)-6,9,17,19,21-pentahydroxy-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15,17,19-hexaen-7-yl]-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl}acetate	Generator

Chemical Formula

C₄₇H₃₈O₂₀

Average Mass

922.8010 Da

Monoisotopic Mass

922.19564 Da

IUPAC Name

2-{8-[5,13-bis(3,4-dihydroxyphenyl)-6,9,17,19,21-pentahydroxy-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15,17,19-hexaen-7-yl]-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl}acetic acid

Traditional Name

{8-[5,13-bis(3,4-dihydroxyphenyl)-6,9,17,19,21-pentahydroxy-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15,17,19-hexaen-7-yl]-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl}acetic acid

CAS Registry Number

Not Available

SMILES

OC1C(CC(O)=O)C2=C(O)C=C(O)C(C3C(O)C(OC4=C3C(O)=CC3=C4C4C(O)C(OC5=CC(O)=CC(O)=C45)(O3)C3=CC=C(O)C(O)=C3)C3=CC=C(O)C(O)=C3)=C2OC1C1=CC=C(O)C(O)=C1

InChI Identifier

InChI=1S/C47H38O20/c48-18-10-26(55)34-30(11-18)66-47(17-3-6-22(51)25(54)9-17)46(63)39(34)37-31(67-47)14-29(58)36-38(41(62)43(65-45(36)37)16-2-5-21(50)24(53)8-16)35-28(57)13-27(56)33-19(12-32(59)60)40(61)42(64-44(33)35)15-1-4-20(49)23(52)7-15/h1-11,13-14,19,38-43,46,48-58,61-63H,12H2,(H,59,60)

InChI Key

PCFVIHJYMQZKLI-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
Arachniodes sporadosora	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Steroid
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Secondary alcohol
Polyol
Acetal
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Primary alcohol
Alcohol
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	4.4	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	3.25	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	357.44 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	227.44 m³·mol⁻¹	ChemAxon
Polarizability	89.9 Å³	ChemAxon
Number of Rings	10	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

14889239

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {8-[5,13-bis(3,4-dihydroxyphenyl)-6,9,17,19,21-pentahydroxy-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaen-7-yl]-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-4-yl}acetic acid (NP0210855)

MOL for NP0210855 ({8-[5,13-bis(3,4-dihydroxyphenyl)-6,9,17,19,21-pentahydroxy-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaen-7-yl]-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-4-yl}acetic acid)

3D MOL for NP0210855 ({8-[5,13-bis(3,4-dihydroxyphenyl)-6,9,17,19,21-pentahydroxy-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaen-7-yl]-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-4-yl}acetic acid)

3D SDF for NP0210855 ({8-[5,13-bis(3,4-dihydroxyphenyl)-6,9,17,19,21-pentahydroxy-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaen-7-yl]-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-4-yl}acetic acid)

3D-SDF for NP0210855 ({8-[5,13-bis(3,4-dihydroxyphenyl)-6,9,17,19,21-pentahydroxy-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaen-7-yl]-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-4-yl}acetic acid)

PDB for NP0210855 ({8-[5,13-bis(3,4-dihydroxyphenyl)-6,9,17,19,21-pentahydroxy-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaen-7-yl]-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-4-yl}acetic acid)

3D PDB for NP0210855 ({8-[5,13-bis(3,4-dihydroxyphenyl)-6,9,17,19,21-pentahydroxy-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaen-7-yl]-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-4-yl}acetic acid)

SMILES for NP0210855 ({8-[5,13-bis(3,4-dihydroxyphenyl)-6,9,17,19,21-pentahydroxy-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaen-7-yl]-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-4-yl}acetic acid)

INCHI for NP0210855 ({8-[5,13-bis(3,4-dihydroxyphenyl)-6,9,17,19,21-pentahydroxy-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaen-7-yl]-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-4-yl}acetic acid)

Structure for NP0210855 ({8-[5,13-bis(3,4-dihydroxyphenyl)-6,9,17,19,21-pentahydroxy-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaen-7-yl]-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-4-yl}acetic acid)

3D Structure for NP0210855 ({8-[5,13-bis(3,4-dihydroxyphenyl)-6,9,17,19,21-pentahydroxy-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaen-7-yl]-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-4-yl}acetic acid)