NP-MRD: Showing NP-Card for (1r,2r,3s,4s,5r,9s,10s,13s,14r)-2,3-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-14-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylic acid (NP0223993)

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Record Information

Version

2.0

Created at

2022-09-06 02:14:28 UTC

Updated at

2022-09-06 02:14:28 UTC

NP-MRD ID

NP0223993

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,3s,4s,5r,9s,10s,13s,14r)-2,3-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-14-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylic acid

Description

Pharboside F belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. (1r,2r,3s,4s,5r,9s,10s,13s,14r)-2,3-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-14-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylic acid is found in Ipomoea nil. Based on a literature review very few articles have been published on pharboside F.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062204142D          

 37 41  0  0  1  0            999 V2000
    1.8257    0.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0661   -0.0115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6242    0.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4294    0.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765   -0.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1184   -0.9782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8017   -1.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8136   -1.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5459   -1.0424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7766   -2.2466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3132   -0.7987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7596   -1.4229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0190   -2.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9506   -1.2543    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4165   -1.8832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6469   -0.4671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1726    0.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4028    0.5335    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1586    1.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0038    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474    0.1857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7854   -0.2403    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4825    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4490    1.0252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2972   -0.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1135   -0.7676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6253   -1.4146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4416   -1.2949    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9534   -1.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6490   -2.7087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7460   -0.5281    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5623   -0.4083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2342    0.1189    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5386    0.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4179   -0.0008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9061    0.6462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1637   -0.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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  6  0  0  0
  6  8  1  1  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11  6  1  1  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  1  0  0  0
  2 21  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 22 25  1  1  0  0  0
 26 25  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  1  1  0  0  0
 22 37  1  0  0  0  0
 16 37  1  0  0  0  0
M  END


  Mrv1652309062204142D          

 37 41  0  0  1  0            999 V2000
    1.8257    0.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0661   -0.0115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6242    0.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4294    0.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765   -0.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1184   -0.9782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8017   -1.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8136   -1.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5459   -1.0424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7766   -2.2466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3132   -0.7987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7596   -1.4229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0190   -2.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9506   -1.2543    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4165   -1.8832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6469   -0.4671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1726    0.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4028    0.5335    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1586    1.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0038    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474    0.1857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7854   -0.2403    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4825    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4490    1.0252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2972   -0.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1135   -0.7676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6253   -1.4146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4416   -1.2949    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9534   -1.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6490   -2.7087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7460   -0.5281    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5623   -0.4083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2342    0.1189    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5386    0.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4179   -0.0008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9061    0.6462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1637   -0.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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  6  0  0  0
  6  8  1  1  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11  6  1  1  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  1  0  0  0
  2 21  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 22 25  1  1  0  0  0
 26 25  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  1  1  0  0  0
 22 37  1  0  0  0  0
 16 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0223993

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@]12CCC[C@](C)([C@H]1[C@H](O)[C@H](O)[C@@]13C[C@H](CC[C@@H]21)[C@@](CO)(C3)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H42O11/c1-23-6-3-7-24(2,22(34)35)19(23)18(32)20(33)25-8-12(4-5-14(23)25)26(10-25,11-28)37-21-17(31)16(30)15(29)13(9-27)36-21/h12-21,27-33H,3-11H2,1-2H3,(H,34,35)/t12-,13+,14-,15+,16-,17+,18-,19-,20-,21-,23-,24+,25+,26-/m0/s1

> <INCHI_KEY>
QUCGBWQRLWOVBR-CVRCHKFZSA-N

> <FORMULA>
C26H42O11

> <MOLECULAR_WEIGHT>
530.611

> <EXACT_MASS>
530.272712172

> <ALOGPS_LOGP>
-0.94

> <ALOGPS_LOGS>
-2.08

> <ALOGPS_SOLUBILITY>
4.42e+00 g/l

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       3.408   1.452   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.857  -0.022   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.899   1.113   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.402   0.777   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.863  -0.692   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.821  -1.826   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.230  -3.248   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.119  -2.655   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.486  -1.946   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       7.050  -4.194   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.318  -1.491   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.285  -2.656   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.769  -4.118   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.774  -2.341   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.778  -3.515   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.208  -0.872   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.322   0.124   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.752   0.996   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.296   2.224   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.874   1.924   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.328   0.347   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.466  -0.449   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.767   0.375   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.705   1.914   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -2.422  -1.656   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.945  -1.433   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.901  -2.641   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -6.424  -2.417   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.380  -3.625   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -6.812  -5.056   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -6.993  -0.986   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -8.516  -0.762   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -6.037   0.222   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -6.605   1.653   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.513  -0.002   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.558   1.206   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.306  -1.583   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11   21                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   11                                             
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    6    2   12                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   21   37                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20    2   16                                                  
CONECT   22   18   23   25   37                                             
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26                                                       
CONECT   26   25   27   35                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   26   36                                                  
CONECT   36   35                                                            
CONECT   37   22   16                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₄₂O₁₁

Average Mass

530.6110 Da

Monoisotopic Mass

530.27271 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@]12CCC[C@](C)([C@H]1[C@H](O)[C@H](O)[C@@]13C[C@H](CC[C@@H]21)[C@@](CO)(C3)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)=O

InChI Identifier

InChI=1S/C26H42O11/c1-23-6-3-7-24(2,22(34)35)19(23)18(32)20(33)25-8-12(4-5-14(23)25)26(10-25,11-28)37-21-17(31)16(30)15(29)13(9-27)36-21/h12-21,27-33H,3-11H2,1-2H3,(H,34,35)/t12-,13+,14-,15+,16-,17+,18-,19-,20-,21-,23-,24+,25+,26-/m0/s1

InChI Key

QUCGBWQRLWOVBR-CVRCHKFZSA-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
Ipomoea nil	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Diterpenoid
Kaurane diterpenoid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Fatty acyl
Monosaccharide
Oxane
Cyclic alcohol
Secondary alcohol
Polyol
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid
Carboxylic acid derivative
Primary alcohol
Alcohol
Organic oxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00047544

Chemspider ID

24626231

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

45268193

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2r,3s,4s,5r,9s,10s,13s,14r)-2,3-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-14-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylic acid (NP0223993)

MOL for NP0223993 ((1r,2r,3s,4s,5r,9s,10s,13s,14r)-2,3-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-14-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylic acid)

3D MOL for NP0223993 ((1r,2r,3s,4s,5r,9s,10s,13s,14r)-2,3-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-14-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylic acid)

3D SDF for NP0223993 ((1r,2r,3s,4s,5r,9s,10s,13s,14r)-2,3-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-14-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylic acid)

3D-SDF for NP0223993 ((1r,2r,3s,4s,5r,9s,10s,13s,14r)-2,3-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-14-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylic acid)

PDB for NP0223993 ((1r,2r,3s,4s,5r,9s,10s,13s,14r)-2,3-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-14-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylic acid)

3D PDB for NP0223993 ((1r,2r,3s,4s,5r,9s,10s,13s,14r)-2,3-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-14-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylic acid)

SMILES for NP0223993 ((1r,2r,3s,4s,5r,9s,10s,13s,14r)-2,3-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-14-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylic acid)

INCHI for NP0223993 ((1r,2r,3s,4s,5r,9s,10s,13s,14r)-2,3-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-14-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylic acid)

Structure for NP0223993 ((1r,2r,3s,4s,5r,9s,10s,13s,14r)-2,3-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-14-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylic acid)

3D Structure for NP0223993 ((1r,2r,3s,4s,5r,9s,10s,13s,14r)-2,3-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-14-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylic acid)