NP-MRD: Showing NP-Card for 10-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,7,8,8a,10,11,12,12b,13,14,14b-tetradecahydro-1h-picene-4a-carboxylic acid (NP0180563)

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Record Information

Version

2.0

Created at

2022-09-03 18:56:42 UTC

Updated at

2022-09-03 18:56:43 UTC

NP-MRD ID

NP0180563

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,7,8,8a,10,11,12,12b,13,14,14b-tetradecahydro-1h-picene-4a-carboxylic acid

Description

10-[(4,5-Dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2,2,6b,9,9,12a-hexamethyl-1,2,3,4,4a,5,6,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14b-icosahydropicene-4a-carboxylic acid belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. 10-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,7,8,8a,10,11,12,12b,13,14,14b-tetradecahydro-1h-picene-4a-carboxylic acid is found in Adina rubella. Based on a literature review very few articles have been published on 10-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2,2,6b,9,9,12a-hexamethyl-1,2,3,4,4a,5,6,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14b-icosahydropicene-4a-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032220562D          

 53 59  0  0  0  0            999 V2000
    3.3513    0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9388    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9388   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3013   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7763   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3638   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1390   -3.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2205   -3.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4138   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7013    0.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 14 28  1  0  0  0  0
 18 28  1  0  0  0  0
 15 29  1  0  0  0  0
 11 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
  9 33  1  0  0  0  0
 33 34  1  0  0  0  0
  6 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
  4 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
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 46 48  1  0  0  0  0
 39 48  1  0  0  0  0
 48 49  1  0  0  0  0
 37 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
  2 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END

     RDKit          3D

119125  0  0  0  0  0  0  0  0999 V2000
    6.5190   -3.5685    0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
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 44110  1  6
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 46112  1  6
 47113  1  0
 48114  1  1
 49115  1  0
 50116  1  6
 51117  1  0
 52118  1  1
 53119  1  0
M  END


  Mrv1652309032220562D          

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 34 35  1  0  0  0  0
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  2 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0180563

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2CCC3(C)C(CCC4(C)C3CCC3=C4CCC4(CCC(C)(C)CC34)C(O)=O)C2(C)C)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C41H66O12/c1-20-28(43)31(46)33(53-34-32(47)30(45)29(44)24(19-42)51-34)35(50-20)52-27-12-14-40(7)25(38(27,4)5)11-13-39(6)22-10-15-41(36(48)49)17-16-37(2,3)18-23(41)21(22)8-9-26(39)40/h20,23-35,42-47H,8-19H2,1-7H3,(H,48,49)

> <INCHI_KEY>
HVLBFXINSUHDBY-UHFFFAOYSA-N

> <FORMULA>
C41H66O12

> <MOLECULAR_WEIGHT>
750.967

> <EXACT_MASS>
750.455427565

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
84.10722322645768

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2,2,6b,9,9,12a-hexamethyl-1,2,3,4,4a,5,6,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14b-icosahydropicene-4a-carboxylic acid

> <JCHEM_LOGP>
3.7563671640000003

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.10012297390969

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.717983078935585

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835766873476

> <JCHEM_POLAR_SURFACE_AREA>
195.6

> <JCHEM_REFRACTIVITY>
192.16570000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
10-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,7,8,8a,10,11,12,12b,13,14,14b-tetradecahydro-1H-picene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       6.256   1.485   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.486   0.151   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.256  -1.183   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       5.486  -2.516   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.256  -3.850   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       7.796  -3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.566  -5.184   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.106  -5.184   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.876  -3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.646  -5.184   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.416  -3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.186  -5.184   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.726  -5.184   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.496  -3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.726  -2.516   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.496  -1.183   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.036  -1.183   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.806  -2.516   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.576  -1.183   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      20.116  -1.183   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      17.806   0.151   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      19.346  -2.516   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.116  -3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      19.346  -5.184   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.793  -5.710   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      19.078  -6.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.806  -5.184   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.036  -3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.186  -2.516   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.956  -1.183   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.416  -1.183   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.876  -1.183   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.106  -2.516   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.566  -2.516   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.512  -0.977   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.260  -1.700   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.946  -2.516   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.176  -3.850   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.636  -3.850   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.866  -2.516   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.674  -2.516   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.444  -1.183   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -0.674   0.151   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.444  -3.850   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -2.984  -3.850   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -0.674  -5.184   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -1.444  -6.517   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       0.866  -5.184   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       1.636  -6.517   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       3.176  -1.183   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       1.636  -1.183   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       3.946   0.151   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       3.176   1.485   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   52                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   37                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   34                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   33                                             
CONECT   10    9                                                            
CONECT   11    9   12   29                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   28                                                  
CONECT   15   14   16   29                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   22   28                                             
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   18   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28                                                       
CONECT   28   27   14   18                                                  
CONECT   29   15   11   30   31                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32    9   34                                                  
CONECT   34   33    6   35   36                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37    4   38   50                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   48                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   41   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   39   49                                                  
CONECT   49   48                                                            
CONECT   50   37   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50    2   53                                                  
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  118    0
END

View in JSmol

Synonyms

Value	Source
10-[(4,5-Dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2,2,6b,9,9,12a-hexamethyl-1,2,3,4,4a,5,6,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14b-icosahydropicene-4a-carboxylate	Generator

Chemical Formula

C₄₁H₆₆O₁₂

Average Mass

750.9670 Da

Monoisotopic Mass

750.45543 Da

IUPAC Name

10-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2,2,6b,9,9,12a-hexamethyl-1,2,3,4,4a,5,6,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1OC(OC2CCC3(C)C(CCC4(C)C3CCC3=C4CCC4(CCC(C)(C)CC34)C(O)=O)C2(C)C)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O

InChI Identifier

InChI=1S/C41H66O12/c1-20-28(43)31(46)33(53-34-32(47)30(45)29(44)24(19-42)51-34)35(50-20)52-27-12-14-40(7)25(38(27,4)5)11-13-39(6)22-10-15-41(36(48)49)17-16-37(2,3)18-23(41)21(22)8-9-26(39)40/h20,23-35,42-47H,8-19H2,1-7H3,(H,48,49)

InChI Key

HVLBFXINSUHDBY-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
Adina rubella	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

Disaccharide
O-glycosyl compound
Oxane
Secondary alcohol
Acetal
Polyol
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Primary alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Alcohol
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	3.76	ChemAxon
pKa (Strongest Acidic)	4.72	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	195.6 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	192.17 m³·mol⁻¹	ChemAxon
Polarizability	84.11 Å³	ChemAxon
Number of Rings	7	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

162879718

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 10-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,7,8,8a,10,11,12,12b,13,14,14b-tetradecahydro-1h-picene-4a-carboxylic acid (NP0180563)

MOL for NP0180563 (10-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,7,8,8a,10,11,12,12b,13,14,14b-tetradecahydro-1h-picene-4a-carboxylic acid)

3D MOL for NP0180563 (10-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,7,8,8a,10,11,12,12b,13,14,14b-tetradecahydro-1h-picene-4a-carboxylic acid)

3D SDF for NP0180563 (10-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,7,8,8a,10,11,12,12b,13,14,14b-tetradecahydro-1h-picene-4a-carboxylic acid)

3D-SDF for NP0180563 (10-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,7,8,8a,10,11,12,12b,13,14,14b-tetradecahydro-1h-picene-4a-carboxylic acid)

PDB for NP0180563 (10-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,7,8,8a,10,11,12,12b,13,14,14b-tetradecahydro-1h-picene-4a-carboxylic acid)

3D PDB for NP0180563 (10-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,7,8,8a,10,11,12,12b,13,14,14b-tetradecahydro-1h-picene-4a-carboxylic acid)

SMILES for NP0180563 (10-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,7,8,8a,10,11,12,12b,13,14,14b-tetradecahydro-1h-picene-4a-carboxylic acid)

INCHI for NP0180563 (10-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,7,8,8a,10,11,12,12b,13,14,14b-tetradecahydro-1h-picene-4a-carboxylic acid)

Structure for NP0180563 (10-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,7,8,8a,10,11,12,12b,13,14,14b-tetradecahydro-1h-picene-4a-carboxylic acid)

3D Structure for NP0180563 (10-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,7,8,8a,10,11,12,12b,13,14,14b-tetradecahydro-1h-picene-4a-carboxylic acid)