NP-MRD: Showing NP-Card for 10-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,7,8,8a,10,11,12,12b,13-dodecahydro-2h-picene-4a-carboxylic acid (NP0230474)

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Record Information

Version

2.0

Created at

2022-09-06 10:55:57 UTC

Updated at

2022-09-06 10:55:57 UTC

NP-MRD ID

NP0230474

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,7,8,8a,10,11,12,12b,13-dodecahydro-2h-picene-4a-carboxylic acid

Description

10-{[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13-octadecahydropicene-4a-carboxylic acid belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. 10-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,7,8,8a,10,11,12,12b,13-dodecahydro-2h-picene-4a-carboxylic acid is found in Sanguisorba officinalis. 10-{[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13-octadecahydropicene-4a-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201501052D          

 42 47  0  0  0  0            999 V2000
   -0.1105   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

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 12 57  1  6
 11 55  1  0
 11 56  1  0
 10 53  1  0
 10 54  1  0
  9 50  1  0
  9 51  1  0
  9 52  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
 38 88  1  0
M  END


  Mrv1533004201501052D          

 42 47  0  0  0  0            999 V2000
   -0.1105   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3914   -3.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0045   -2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9183   -1.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1646   -1.3613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7190   -2.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4727   -2.5943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5475   -3.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0995   -4.3499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -5.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9337   -6.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882   -6.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -6.6809    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
  8 10  1  0  0  0  0
 10 11  2  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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 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
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 18 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 14 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
  8 35  1  0  0  0  0
 13 35  1  0  0  0  0
 35 36  1  0  0  0  0
 10 37  1  0  0  0  0
  5 37  1  0  0  0  0
 37 38  2  0  0  0  0
  2 38  1  0  0  0  0
 38 39  1  0  0  0  0
  5 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0230474

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C6O)C(C)(C)C5CCC34C)C2=C1C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H54O7/c1-19-10-15-35(30(39)40)17-16-33(6)21(26(35)20(19)2)8-9-24-32(5)13-12-25(31(3,4)23(32)11-14-34(24,33)7)42-29-28(38)27(37)22(18-36)41-29/h8,19,22-25,27-29,36-38H,9-18H2,1-7H3,(H,39,40)

> <INCHI_KEY>
FHYVXROQJGJCKH-UHFFFAOYSA-N

> <FORMULA>
C35H54O7

> <MOLECULAR_WEIGHT>
586.81

> <EXACT_MASS>
586.386954079

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
67.52997767464132

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13-octadecahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
5.40

> <JCHEM_LOGP>
4.9920674

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.276891352695827

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.659392580639112

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9811434595471207

> <JCHEM_POLAR_SURFACE_AREA>
116.45

> <JCHEM_REFRACTIVITY>
160.73220000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,7,8,8a,10,11,12,12b,13-dodecahydro-2H-picene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0      -0.206  -5.803   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      -0.206  -8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.564  -9.804   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.104  -9.804   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.874 -11.137   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.414 -11.137   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.184  -9.804   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.954 -11.137   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.414  -8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.184  -7.136   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.724  -7.136   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.494  -8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.034  -8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.264  -7.136   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.804  -7.136   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.344  -7.136   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.114  -8.470   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      13.654  -8.470   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      14.424  -7.136   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      13.797  -5.729   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      14.942  -4.699   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.781  -3.167   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      13.374  -2.541   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      16.275  -5.469   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      17.682  -4.843   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      15.955  -6.975   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      16.986  -8.120   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      11.344  -9.804   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.791 -10.330   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.076 -11.320   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.804  -9.804   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.034 -11.137   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.494 -11.137   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.724  -9.804   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.885 -11.335   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.874  -8.470   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.104  -7.136   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.874  -5.803   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.334 -11.137   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -0.206 -11.137   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       2.104 -12.471   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   38                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   37   40                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   35                                             
CONECT    9    8                                                            
CONECT   10    8   11   37                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   35                                                  
CONECT   14   13   15   16   32                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   29                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   27                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   20   28                                                  
CONECT   28   27                                                            
CONECT   29   18   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29   14   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34    8   13   36                                             
CONECT   36   35                                                            
CONECT   37   10    5   38                                                  
CONECT   38   37    2   39                                                  
CONECT   39   38                                                            
CONECT   40    5   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   94    0
END

View in JSmol

Synonyms

Value	Source
10-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13-octadecahydropicene-4a-carboxylate	Generator

Chemical Formula

C₃₅H₅₄O₇

Average Mass

586.8100 Da

Monoisotopic Mass

586.38695 Da

IUPAC Name

10-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13-octadecahydropicene-4a-carboxylic acid

Traditional Name

10-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,7,8,8a,10,11,12,12b,13-dodecahydro-2H-picene-4a-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C6O)C(C)(C)C5CCC34C)C2=C1C)C(O)=O

InChI Identifier

InChI=1S/C35H54O7/c1-19-10-15-35(30(39)40)17-16-33(6)21(26(35)20(19)2)8-9-24-32(5)13-12-25(31(3,4)23(32)11-14-34(24,33)7)42-29-28(38)27(37)22(18-36)41-29/h8,19,22-25,27-29,36-38H,9-18H2,1-7H3,(H,39,40)

InChI Key

FHYVXROQJGJCKH-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
Sanguisorba officinalis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
Glycosyl compound
O-glycosyl compound
Pentose monosaccharide
Monosaccharide
Tetrahydrofuran
Secondary alcohol
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Oxacycle
Acetal
Carbonyl group
Organic oxygen compound
Alcohol
Organic oxide
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
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	5.4	ALOGPS
logP	4.99	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	4.66	ChemAxon
pKa (Strongest Basic)	-3	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	4	ChemAxon
Refractivity	160.73 m³·mol⁻¹	ChemAxon
Polarizability	67.53 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	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

4483451

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 10-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,7,8,8a,10,11,12,12b,13-dodecahydro-2h-picene-4a-carboxylic acid (NP0230474)

MOL for NP0230474 (10-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,7,8,8a,10,11,12,12b,13-dodecahydro-2h-picene-4a-carboxylic acid)

3D MOL for NP0230474 (10-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,7,8,8a,10,11,12,12b,13-dodecahydro-2h-picene-4a-carboxylic acid)

3D SDF for NP0230474 (10-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,7,8,8a,10,11,12,12b,13-dodecahydro-2h-picene-4a-carboxylic acid)

3D-SDF for NP0230474 (10-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,7,8,8a,10,11,12,12b,13-dodecahydro-2h-picene-4a-carboxylic acid)

PDB for NP0230474 (10-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,7,8,8a,10,11,12,12b,13-dodecahydro-2h-picene-4a-carboxylic acid)

3D PDB for NP0230474 (10-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,7,8,8a,10,11,12,12b,13-dodecahydro-2h-picene-4a-carboxylic acid)

SMILES for NP0230474 (10-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,7,8,8a,10,11,12,12b,13-dodecahydro-2h-picene-4a-carboxylic acid)

INCHI for NP0230474 (10-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,7,8,8a,10,11,12,12b,13-dodecahydro-2h-picene-4a-carboxylic acid)

Structure for NP0230474 (10-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,7,8,8a,10,11,12,12b,13-dodecahydro-2h-picene-4a-carboxylic acid)

3D Structure for NP0230474 (10-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,7,8,8a,10,11,12,12b,13-dodecahydro-2h-picene-4a-carboxylic acid)