NP-MRD: Showing NP-Card for 2,2,6b,9,9,12a-hexamethyl-10-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3,4,5,6,7,8,8a,10,11,12,12b,13,14,14b-tetradecahydro-1h-picene-4a-carboxylic acid (NP0255501)

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Record Information

Version

1.0

Created at

2022-09-07 20:01:30 UTC

Updated at

2022-09-07 20:01:30 UTC

NP-MRD ID

NP0255501

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

2,2,6B,9,9,12a-hexamethyl-10-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-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. 2,2,6b,9,9,12a-hexamethyl-10-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3,4,5,6,7,8,8a,10,11,12,12b,13,14,14b-tetradecahydro-1h-picene-4a-carboxylic acid is found in Mitragyna inermis. 2,2,6B,9,9,12a-hexamethyl-10-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-1,2,3,4,4a,5,6,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14b-icosahydropicene-4a-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241505022D          

 42 47  0  0  0  0            999 V2000
    9.7895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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 27 76  1  0
 27 77  1  0
 28 78  1  6
 21 65  1  0
 35 87  1  0
 35 88  1  0
 35 89  1  0
 36 90  1  0
 36 91  1  0
 36 92  1  0
 37 93  1  6
 38 94  1  0
 39 95  1  6
 40 96  1  0
 41 97  1  6
 42 98  1  0
M  END


  Mrv1533004241505022D          

 42 47  0  0  0  0            999 V2000
    9.7895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058   -1.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7766   -0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    3.2704    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
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 19 30  1  0  0  0  0
 23 30  1  0  0  0  0
 23 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 11 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
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
  2 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0255501

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C35H56O7/c1-19-26(36)27(37)28(38)29(41-19)42-25-12-14-34(7)23(32(25,4)5)11-13-33(6)21-10-15-35(30(39)40)17-16-31(2,3)18-22(35)20(21)8-9-24(33)34/h19,22-29,36-38H,8-18H2,1-7H3,(H,39,40)

> <INCHI_KEY>
OFFCNBAVUQWPCF-UHFFFAOYSA-N

> <FORMULA>
C35H56O7

> <MOLECULAR_WEIGHT>
588.826

> <EXACT_MASS>
588.402604143

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
68.83326643684991

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.92

> <JCHEM_LOGP>
5.527202809666667

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.224351450523539

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.71798308376819

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121825705645874

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
159.7524

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2,6b,9,9,12a-hexamethyl-10-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-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                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      18.274   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.734   3.437   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      15.964   2.104   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      14.424   2.104   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.264   2.104   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.034  -1.897   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.494  -1.897   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.954  -1.897   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.414  -1.897   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.883   2.630   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.831   3.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334  -1.897   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.206  -1.897   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.104  -3.231   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.397  -2.103   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.650  -1.380   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.654   3.437   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      12.114   3.437   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      14.424   4.771   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      13.654   6.105   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      15.964   4.771   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      16.734   6.105   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   41                                                  
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   16                                             
CONECT   10    9                                                            
CONECT   11    9   12   34                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   20                                             
CONECT   15   14                                                            
CONECT   16   14    9   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   30                                                  
CONECT   20   19   14   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   30   31                                             
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26   30                                                       
CONECT   30   29   19   23                                                  
CONECT   31   23   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   11    6   35   36                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37    4   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39    2   42                                                  
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   94    0
END

View in JSmol

Synonyms

Value	Source
2,2,6b,9,9,12a-Hexamethyl-10-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-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

C₃₅H₅₆O₇

Average Mass

588.8260 Da

Monoisotopic Mass

588.40260 Da

IUPAC Name

2,2,6b,9,9,12a-hexamethyl-10-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-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

2,2,6b,9,9,12a-hexamethyl-10-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3,4,5,6,7,8,8a,10,11,12,12b,13,14,14b-tetradecahydro-1H-picene-4a-carboxylic acid

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(O)C(O)C1O

InChI Identifier

InChI=1S/C35H56O7/c1-19-26(36)27(37)28(38)29(41-19)42-25-12-14-34(7)23(32(25,4)5)11-13-33(6)21-10-15-35(30(39)40)17-16-31(2,3)18-22(35)20(21)8-9-24(33)34/h19,22-29,36-38H,8-18H2,1-7H3,(H,39,40)

InChI Key

OFFCNBAVUQWPCF-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
Mitragyna inermis	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

Hexose monosaccharide
O-glycosyl compound
Monosaccharide
Oxane
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Acetal
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	4.92	ALOGPS
logP	5.53	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	4.72	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	159.75 m³·mol⁻¹	ChemAxon
Polarizability	68.83 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

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PubChem Compound

14779680

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References

General References

LOTUS database [Link]

Showing NP-Card for 2,2,6b,9,9,12a-hexamethyl-10-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3,4,5,6,7,8,8a,10,11,12,12b,13,14,14b-tetradecahydro-1h-picene-4a-carboxylic acid (NP0255501)

MOL for NP0255501 (2,2,6b,9,9,12a-hexamethyl-10-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3,4,5,6,7,8,8a,10,11,12,12b,13,14,14b-tetradecahydro-1h-picene-4a-carboxylic acid)

3D MOL for NP0255501 (2,2,6b,9,9,12a-hexamethyl-10-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3,4,5,6,7,8,8a,10,11,12,12b,13,14,14b-tetradecahydro-1h-picene-4a-carboxylic acid)

3D SDF for NP0255501 (2,2,6b,9,9,12a-hexamethyl-10-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3,4,5,6,7,8,8a,10,11,12,12b,13,14,14b-tetradecahydro-1h-picene-4a-carboxylic acid)

3D-SDF for NP0255501 (2,2,6b,9,9,12a-hexamethyl-10-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3,4,5,6,7,8,8a,10,11,12,12b,13,14,14b-tetradecahydro-1h-picene-4a-carboxylic acid)

PDB for NP0255501 (2,2,6b,9,9,12a-hexamethyl-10-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3,4,5,6,7,8,8a,10,11,12,12b,13,14,14b-tetradecahydro-1h-picene-4a-carboxylic acid)

3D PDB for NP0255501 (2,2,6b,9,9,12a-hexamethyl-10-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3,4,5,6,7,8,8a,10,11,12,12b,13,14,14b-tetradecahydro-1h-picene-4a-carboxylic acid)

SMILES for NP0255501 (2,2,6b,9,9,12a-hexamethyl-10-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3,4,5,6,7,8,8a,10,11,12,12b,13,14,14b-tetradecahydro-1h-picene-4a-carboxylic acid)

INCHI for NP0255501 (2,2,6b,9,9,12a-hexamethyl-10-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3,4,5,6,7,8,8a,10,11,12,12b,13,14,14b-tetradecahydro-1h-picene-4a-carboxylic acid)

Structure for NP0255501 (2,2,6b,9,9,12a-hexamethyl-10-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3,4,5,6,7,8,8a,10,11,12,12b,13,14,14b-tetradecahydro-1h-picene-4a-carboxylic acid)

3D Structure for NP0255501 (2,2,6b,9,9,12a-hexamethyl-10-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3,4,5,6,7,8,8a,10,11,12,12b,13,14,14b-tetradecahydro-1h-picene-4a-carboxylic acid)