NP-MRD: Showing NP-Card for 6-{[4-carboxy-4,6a,6b,11,11,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid (NP0288169)

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Record Information

Version

2.0

Created at

2022-09-09 17:45:55 UTC

Updated at

2022-09-09 17:45:55 UTC

NP-MRD ID

NP0288169

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-{[4-carboxy-4,6a,6b,11,11,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid

Description

6-{[4-Carboxy-4,6a,6b,11,11,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. 6-{[4-carboxy-4,6a,6b,11,11,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid is found in Climacoptera turcomanica. 6-{[4-Carboxy-4,6a,6b,11,11,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161507512D          

 67 74  0  0  0  0            999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
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M  END

     RDKit          3D

139146  0  0  0  0  0  0  0  0999 V2000
    7.2038   -3.3705   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0889   -3.0381    0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4789   -4.3833    1.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6135   -2.3865    2.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6795   -1.5032    2.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8660    0.2991    1.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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> <DATABASE_ID>
NP0288169

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OCC(O)C(O)C6O)C(O)=O)C(C)(C5CCC34C)C(O)=O)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C47H72O20/c1-42(2)13-15-47(41(61)67-38-33(56)29(52)28(51)23(18-48)63-38)16-14-44(4)20(21(47)17-42)7-8-24-43(3)11-10-26(46(6,40(59)60)25(43)9-12-45(24,44)5)64-39-35(31(54)30(53)34(65-39)36(57)58)66-37-32(55)27(50)22(49)19-62-37/h7,21-35,37-39,48-56H,8-19H2,1-6H3,(H,57,58)(H,59,60)

> <INCHI_KEY>
CSEWFOLHCYTFOR-UHFFFAOYSA-N

> <FORMULA>
C47H72O20

> <MOLECULAR_WEIGHT>
957.073

> <EXACT_MASS>
956.461694718

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
99.30706909546389

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[4-carboxy-4,6a,6b,11,11,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
0.9273961276666676

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.127937252530802

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.231154683199173

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6790186048776317

> <JCHEM_POLAR_SURFACE_AREA>
329.12

> <JCHEM_REFRACTIVITY>
226.50440000000017

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[4-carboxy-4,6a,6b,11,11,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -0.883  -6.610   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.564  -7.136   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.831  -5.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.206  -8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.564  -9.804   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.104  -9.804   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.874 -11.137   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.414 -11.137   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.184  -9.804   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.954 -11.137   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.414  -8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.184  -7.136   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.724  -7.136   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.494  -8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.034  -8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.264  -7.136   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.804  -7.136   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.344  -7.136   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.114  -8.470   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      13.654  -8.470   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      14.424  -7.136   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.654  -5.803   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      14.424  -4.469   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.964  -4.469   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      16.734  -3.135   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      16.734  -5.803   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      18.274  -5.803   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      15.964  -7.136   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      16.734  -8.470   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      18.274  -8.470   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      19.044  -7.136   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      20.584  -7.136   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      21.354  -8.470   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      22.894  -8.470   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      20.584  -9.804   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      21.354 -11.137   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      19.044  -9.804   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      18.274 -11.137   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      13.654  -3.135   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      14.424  -1.802   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      12.114  -3.135   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      11.344  -9.804   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.076 -11.320   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.804  -9.804   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.034 -11.137   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.494 -11.137   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.724  -9.804   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.885 -11.335   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.791 -10.330   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      13.971  -9.340   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      13.058 -11.847   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       2.874  -8.470   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.104  -7.136   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       1.334 -11.137   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       2.104 -12.471   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -0.206 -11.137   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -0.976 -12.471   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -2.516 -12.471   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -3.286 -13.805   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -4.826 -13.805   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -5.596 -15.138   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -2.516 -15.138   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -3.286 -16.472   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      -0.976 -15.138   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      -0.206 -16.472   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      -0.206 -13.805   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       1.334 -13.805   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   53                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   52   54                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   47                                             
CONECT   10    9                                                            
CONECT   11    9   12   52                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   47                                                  
CONECT   15   14   16   17   44                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   42                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   28                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   39                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   21   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   37                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   30   38                                                  
CONECT   38   37                                                            
CONECT   39   23   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   19   43   44   49                                             
CONECT   43   42                                                            
CONECT   44   42   15   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46    9   14   48                                             
CONECT   48   47                                                            
CONECT   49   42   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   11    6   53                                                  
CONECT   53   52    2                                                       
CONECT   54    6   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56   58   66                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   62                                                  
CONECT   60   59   61                                                       
CONECT   61   60                                                            
CONECT   62   59   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   57   67                                                  
CONECT   67   66                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  148    0
END

View in JSmol

Synonyms

Value	Source
6-{[4-carboxy-4,6a,6b,11,11,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylate	Generator

Chemical Formula

C₄₇H₇₂O₂₀

Average Mass

957.0730 Da

Monoisotopic Mass

956.46169 Da

IUPAC Name

6-{[4-carboxy-4,6a,6b,11,11,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OCC(O)C(O)C6O)C(O)=O)C(C)(C5CCC34C)C(O)=O)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C47H72O20/c1-42(2)13-15-47(41(61)67-38-33(56)29(52)28(51)23(18-48)63-38)16-14-44(4)20(21(47)17-42)7-8-24-43(3)11-10-26(46(6,40(59)60)25(43)9-12-45(24,44)5)64-39-35(31(54)30(53)34(65-39)36(57)58)66-37-32(55)27(50)22(49)19-62-37/h7,21-35,37-39,48-56H,8-19H2,1-6H3,(H,57,58)(H,59,60)

InChI Key

CSEWFOLHCYTFOR-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
Climacoptera turcomanica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Colensane and clerodane diterpenoids

Alternative Parents

Substituents

Clerodane diterpenoid
6-aminopurine
Imidazopyrimidine
Purine
Aminopyrimidine
Imidolactam
Pyrimidine
N-substituted imidazole
Heteroaromatic compound
Azole
Imidazole
Azacycle
Organoheterocyclic compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Primary amine
Imine
Organic nitrogen compound
Amine
Organic oxygen compound
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.65	ALOGPS
logP	0.93	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	3.23	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	329.12 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	226.5 m³·mol⁻¹	ChemAxon
Polarizability	99.31 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 6-{[4-carboxy-4,6a,6b,11,11,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid (NP0288169)

MOL for NP0288169 (6-{[4-carboxy-4,6a,6b,11,11,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid)

3D MOL for NP0288169 (6-{[4-carboxy-4,6a,6b,11,11,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid)

3D SDF for NP0288169 (6-{[4-carboxy-4,6a,6b,11,11,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid)

3D-SDF for NP0288169 (6-{[4-carboxy-4,6a,6b,11,11,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid)

PDB for NP0288169 (6-{[4-carboxy-4,6a,6b,11,11,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid)

3D PDB for NP0288169 (6-{[4-carboxy-4,6a,6b,11,11,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid)

SMILES for NP0288169 (6-{[4-carboxy-4,6a,6b,11,11,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid)

INCHI for NP0288169 (6-{[4-carboxy-4,6a,6b,11,11,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid)

Structure for NP0288169 (6-{[4-carboxy-4,6a,6b,11,11,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid)

3D Structure for NP0288169 (6-{[4-carboxy-4,6a,6b,11,11,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid)