NP-MRD: Showing NP-Card for 9,10,11,27,28,29,32,33,34-nonahydroxy-6,16,19,24,37-pentaoxo-3-(3,4,5-trihydroxybenzoyloxy)-2,5,15,20,23,38-hexaoxaheptacyclo[19.18.0.0⁴,²².0⁷,¹².0¹³,¹⁸.0²⁵,³⁰.0³¹,³⁶]nonatriaconta-7,9,11,13,25(30),26,28,31,33,35-decaene-14-carboxylic acid (NP0206774)

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Record Information

Version

2.0

Created at

2022-09-05 03:08:53 UTC

Updated at

2022-09-05 03:08:53 UTC

NP-MRD ID

NP0206774

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9,10,11,27,28,29,32,33,34-nonahydroxy-6,16,19,24,37-pentaoxo-3-(3,4,5-trihydroxybenzoyloxy)-2,5,15,20,23,38-hexaoxaheptacyclo[19.18.0.0⁴,²².0⁷,¹².0¹³,¹⁸.0²⁵,³⁰.0³¹,³⁶]nonatriaconta-7,9,11,13,25(30),26,28,31,33,35-decaene-14-carboxylic acid

Description

9,10,11,27,28,29,32,33,34-Nonahydroxy-6,16,19,24,37-pentaoxo-3-(3,4,5-trihydroxybenzoyloxy)-2,5,15,20,23,38-hexaoxaheptacyclo[19.18.0.0⁴,²².0⁷,¹².0¹³,¹⁸.0²⁵,³⁰.0³¹,³⁶]Nonatriaconta-7,9,11,13,25,27,29,31,33,35-decaene-14-carboxylic acid belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. 9,10,11,27,28,29,32,33,34-nonahydroxy-6,16,19,24,37-pentaoxo-3-(3,4,5-trihydroxybenzoyloxy)-2,5,15,20,23,38-hexaoxaheptacyclo[19.18.0.0⁴,²².0⁷,¹².0¹³,¹⁸.0²⁵,³⁰.0³¹,³⁶]nonatriaconta-7,9,11,13,25(30),26,28,31,33,35-decaene-14-carboxylic acid is found in Phyllanthus flexuosus. 9,10,11,27,28,29,32,33,34-Nonahydroxy-6,16,19,24,37-pentaoxo-3-(3,4,5-trihydroxybenzoyloxy)-2,5,15,20,23,38-hexaoxaheptacyclo[19.18.0.0⁴,²².0⁷,¹².0¹³,¹⁸.0²⁵,³⁰.0³¹,³⁶]Nonatriaconta-7,9,11,13,25,27,29,31,33,35-decaene-14-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251509132D          

 68 75  0  0  0  0            999 V2000
    1.2620   -5.1888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2766   -5.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6166   -0.2458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  8 10  1  0  0  0  0
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  6 11  1  0  0  0  0
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M  END

     RDKit          3D

 96103  0  0  0  0  0  0  0  0999 V2000
   -2.2672   -5.7265   -1.8296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1122   -4.8240   -1.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9581   -3.5537   -2.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7370   -2.4850   -1.5650 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004251509132D          

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M  END
> <DATABASE_ID>
NP0206774

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)C1=C2C(CC(=O)O1)C(=O)OC1C3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(O)C(O)=C(O)C=C4C(=O)OC1C(OC(=O)C1=CC(O)=C(O)C(O)=C21)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)O3

> <INCHI_IDENTIFIER>
InChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)36(57)68-41-34-33-31(65-40(61)12-6-19(47)64-32(35(55)56)23(12)22-11(39(60)67-34)5-17(46)27(51)30(22)54)18(63-41)7-62-37(58)9-3-15(44)25(49)28(52)20(9)21-10(38(59)66-33)4-16(45)26(50)29(21)53/h1-5,12,18,31,33-34,41-46,48-54H,6-7H2,(H,55,56)

> <INCHI_KEY>
WCURSOKOPWMZOC-UHFFFAOYSA-N

> <FORMULA>
C41H28O27

> <MOLECULAR_WEIGHT>
952.648

> <EXACT_MASS>
952.081795642

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
82.62516820807025

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9,10,11,27,28,29,32,33,34-nonahydroxy-6,16,19,24,37-pentaoxo-3-(3,4,5-trihydroxybenzoyloxy)-2,5,15,20,23,38-hexaoxaheptacyclo[19.18.0.0⁴,²².0⁷,¹².0¹³,¹⁸.0²⁵,³⁰.0³¹,³⁶]nonatriaconta-7,9,11,13,25,27,29,31,33,35-decaene-14-carboxylic acid

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
2.0137164436666657

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.322833182099529

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4033539783392066

> <JCHEM_PKA_STRONGEST_BASIC>
-6.162859644217424

> <JCHEM_POLAR_SURFACE_AREA>
447.0900000000001

> <JCHEM_REFRACTIVITY>
211.43460000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9,10,11,27,28,29,32,33,34-nonahydroxy-6,16,19,24,37-pentaoxo-3-(3,4,5-trihydroxybenzoyloxy)-2,5,15,20,23,38-hexaoxaheptacyclo[19.18.0.0⁴,²².0⁷,¹².0¹³,¹⁸.0²⁵,³⁰.0³¹,³⁶]nonatriaconta-7,9,11,13,25,27,29,31,33,35-decaene-14-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  O   UNK     0       2.356  -9.686   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.932  -9.987   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.807 -11.522   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       5.325  -9.329   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.450  -7.794   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.842  -7.135   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.109  -8.012   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.983  -9.546   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.249 -10.423   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       6.591 -10.205   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.053  -5.463   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.887  -4.382   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       8.173  -4.407   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.515  -3.015   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.871  -1.516   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.346  -1.075   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      11.041  -2.443   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      10.685  -3.942   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.209  -4.382   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      11.804  -4.999   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.280  -4.558   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.824  -5.305   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      15.300  -4.864   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      13.468  -6.803   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      14.588  -7.861   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      11.683  -7.819   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      11.637  -8.743   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      10.563  -6.762   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.398  -6.628   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.873  -6.187   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      11.993  -7.244   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      11.229  -4.689   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      12.705  -4.248   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      10.110  -3.631   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      10.466  -2.133   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       8.634  -4.072   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.278  -5.570   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.803  -6.011   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.447  -7.509   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       5.683  -4.954   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.039  -3.455   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.561  -2.313   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       3.169  -2.971   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       3.618  -4.817   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       2.226  -5.475   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       4.310  -5.383   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.043  -4.506   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.651  -5.165   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       0.385  -4.289   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       1.525  -6.700   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       0.133  -7.358   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       2.792  -7.576   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       2.666  -9.111   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       4.184  -6.917   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       5.275  -0.900   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       4.287   0.282   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       4.817   1.728   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       3.829   2.909   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       6.334   1.993   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       6.863   3.439   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       8.380   3.704   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       8.909   5.150   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       9.368   2.523   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      10.885   2.788   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       8.839   1.076   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       9.827  -0.105   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0       7.322   0.812   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0       6.751  -0.459   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   10                                                  
CONECT    5    4    6   54                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8    4                                                       
CONECT   11    6   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   41                                                  
CONECT   15   14   16   68                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   28                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   20   29                                                  
CONECT   29   28   30   37                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   29   38                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   14   42                                                  
CONECT   42   41   43   55                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   54                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52    5   46                                                  
CONECT   55   42   56   68                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60   67                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   59                                                       
CONECT   68   55   15                                                       
MASTER        0    0    0    0    0    0    0    0   68    0  150    0
END

View in JSmol

Synonyms

Value	Source
9,10,11,27,28,29,32,33,34-Nonahydroxy-6,16,19,24,37-pentaoxo-3-(3,4,5-trihydroxybenzoyloxy)-2,5,15,20,23,38-hexaoxaheptacyclo[19.18.0.0,.0,.0,.0,.0,]nonatriaconta-7,9,11,13,25,27,29,31,33,35-decaene-14-carboxylate	Generator
9,10,11,27,28,29,32,33,34-Nonahydroxy-6,16,19,24,37-pentaoxo-3-(3,4,5-trihydroxybenzoyloxy)-2,5,15,20,23,38-hexaoxaheptacyclo[19.18.0.0⁴,²².0⁷,¹².0¹³,¹⁸.0²⁵,³⁰.0³¹,³⁶]nonatriaconta-7,9,11,13,25,27,29,31,33,35-decaene-14-carboxylate	Generator

Chemical Formula

C₄₁H₂₈O₂₇

Average Mass

952.6480 Da

Monoisotopic Mass

952.08180 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

OC(=O)C1=C2C(CC(=O)O1)C(=O)OC1C3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(O)C(O)=C(O)C=C4C(=O)OC1C(OC(=O)C1=CC(O)=C(O)C(O)=C21)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)O3

InChI Identifier

InChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)36(57)68-41-34-33-31(65-40(61)12-6-19(47)64-32(35(55)56)23(12)22-11(39(60)67-34)5-17(46)27(51)30(22)54)18(63-41)7-62-37(58)9-3-15(44)25(49)28(52)20(9)21-10(38(59)66-33)4-16(45)26(50)29(21)53/h1-5,12,18,31,33-34,41-46,48-54H,6-7H2,(H,55,56)

InChI Key

WCURSOKOPWMZOC-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
Phyllanthus flexuosus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Xanthophylls

Alternative Parents

Substituents

Xanthophyll
Cyclohexenone
Cyclic ketone
Secondary alcohol
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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	3.1	ALOGPS
logP	2.01	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	2.4	ChemAxon
pKa (Strongest Basic)	-6.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	447.09 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	211.43 m³·mol⁻¹	ChemAxon
Polarizability	82.63 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	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

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 9,10,11,27,28,29,32,33,34-nonahydroxy-6,16,19,24,37-pentaoxo-3-(3,4,5-trihydroxybenzoyloxy)-2,5,15,20,23,38-hexaoxaheptacyclo[19.18.0.0⁴,²².0⁷,¹².0¹³,¹⁸.0²⁵,³⁰.0³¹,³⁶]nonatriaconta-7,9,11,13,25(30),26,28,31,33,35-decaene-14-carboxylic acid (NP0206774)

MOL for NP0206774 (9,10,11,27,28,29,32,33,34-nonahydroxy-6,16,19,24,37-pentaoxo-3-(3,4,5-trihydroxybenzoyloxy)-2,5,15,20,23,38-hexaoxaheptacyclo[19.18.0.0⁴,²².0⁷,¹².0¹³,¹⁸.0²⁵,³⁰.0³¹,³⁶]nonatriaconta-7,9,11,13,25(30),26,28,31,33,35-decaene-14-carboxylic acid)

3D MOL for NP0206774 (9,10,11,27,28,29,32,33,34-nonahydroxy-6,16,19,24,37-pentaoxo-3-(3,4,5-trihydroxybenzoyloxy)-2,5,15,20,23,38-hexaoxaheptacyclo[19.18.0.0⁴,²².0⁷,¹².0¹³,¹⁸.0²⁵,³⁰.0³¹,³⁶]nonatriaconta-7,9,11,13,25(30),26,28,31,33,35-decaene-14-carboxylic acid)

3D SDF for NP0206774 (9,10,11,27,28,29,32,33,34-nonahydroxy-6,16,19,24,37-pentaoxo-3-(3,4,5-trihydroxybenzoyloxy)-2,5,15,20,23,38-hexaoxaheptacyclo[19.18.0.0⁴,²².0⁷,¹².0¹³,¹⁸.0²⁵,³⁰.0³¹,³⁶]nonatriaconta-7,9,11,13,25(30),26,28,31,33,35-decaene-14-carboxylic acid)

3D-SDF for NP0206774 (9,10,11,27,28,29,32,33,34-nonahydroxy-6,16,19,24,37-pentaoxo-3-(3,4,5-trihydroxybenzoyloxy)-2,5,15,20,23,38-hexaoxaheptacyclo[19.18.0.0⁴,²².0⁷,¹².0¹³,¹⁸.0²⁵,³⁰.0³¹,³⁶]nonatriaconta-7,9,11,13,25(30),26,28,31,33,35-decaene-14-carboxylic acid)

PDB for NP0206774 (9,10,11,27,28,29,32,33,34-nonahydroxy-6,16,19,24,37-pentaoxo-3-(3,4,5-trihydroxybenzoyloxy)-2,5,15,20,23,38-hexaoxaheptacyclo[19.18.0.0⁴,²².0⁷,¹².0¹³,¹⁸.0²⁵,³⁰.0³¹,³⁶]nonatriaconta-7,9,11,13,25(30),26,28,31,33,35-decaene-14-carboxylic acid)

3D PDB for NP0206774 (9,10,11,27,28,29,32,33,34-nonahydroxy-6,16,19,24,37-pentaoxo-3-(3,4,5-trihydroxybenzoyloxy)-2,5,15,20,23,38-hexaoxaheptacyclo[19.18.0.0⁴,²².0⁷,¹².0¹³,¹⁸.0²⁵,³⁰.0³¹,³⁶]nonatriaconta-7,9,11,13,25(30),26,28,31,33,35-decaene-14-carboxylic acid)

SMILES for NP0206774 (9,10,11,27,28,29,32,33,34-nonahydroxy-6,16,19,24,37-pentaoxo-3-(3,4,5-trihydroxybenzoyloxy)-2,5,15,20,23,38-hexaoxaheptacyclo[19.18.0.0⁴,²².0⁷,¹².0¹³,¹⁸.0²⁵,³⁰.0³¹,³⁶]nonatriaconta-7,9,11,13,25(30),26,28,31,33,35-decaene-14-carboxylic acid)

INCHI for NP0206774 (9,10,11,27,28,29,32,33,34-nonahydroxy-6,16,19,24,37-pentaoxo-3-(3,4,5-trihydroxybenzoyloxy)-2,5,15,20,23,38-hexaoxaheptacyclo[19.18.0.0⁴,²².0⁷,¹².0¹³,¹⁸.0²⁵,³⁰.0³¹,³⁶]nonatriaconta-7,9,11,13,25(30),26,28,31,33,35-decaene-14-carboxylic acid)

Structure for NP0206774 (9,10,11,27,28,29,32,33,34-nonahydroxy-6,16,19,24,37-pentaoxo-3-(3,4,5-trihydroxybenzoyloxy)-2,5,15,20,23,38-hexaoxaheptacyclo[19.18.0.0⁴,²².0⁷,¹².0¹³,¹⁸.0²⁵,³⁰.0³¹,³⁶]nonatriaconta-7,9,11,13,25(30),26,28,31,33,35-decaene-14-carboxylic acid)

3D Structure for NP0206774 (9,10,11,27,28,29,32,33,34-nonahydroxy-6,16,19,24,37-pentaoxo-3-(3,4,5-trihydroxybenzoyloxy)-2,5,15,20,23,38-hexaoxaheptacyclo[19.18.0.0⁴,²².0⁷,¹².0¹³,¹⁸.0²⁵,³⁰.0³¹,³⁶]nonatriaconta-7,9,11,13,25(30),26,28,31,33,35-decaene-14-carboxylic acid)