NP-MRD: Showing NP-Card for 5-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-1-[2-(2-oxo-5h-furan-3-yl)ethyl]-hexahydronaphthalen-1-yl]-3-[(1e)-2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]ethenyl]-5h-furan-2-one (NP0328573)

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Record Information

Version

2.0

Created at

2022-09-12 12:09:57 UTC

Updated at

2022-09-12 12:09:57 UTC

NP-MRD ID

NP0328573

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-1-[2-(2-oxo-5h-furan-3-yl)ethyl]-hexahydronaphthalen-1-yl]-3-[(1e)-2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]ethenyl]-5h-furan-2-one

Description

Bisandrographolide B belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 5-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-1-[2-(2-oxo-5h-furan-3-yl)ethyl]-hexahydronaphthalen-1-yl]-3-[(1e)-2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]ethenyl]-5h-furan-2-one is found in Andrographis paniculata. Based on a literature review very few articles have been published on bisandrographolide B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122214092D          

 48 53  0  0  0  0            999 V2000
    0.9674   -5.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2259   -5.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5731   -7.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2571   -6.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9986   -7.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5137   -7.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5717   -7.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3443   -8.4601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6825   -6.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4240   -6.9739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6250   -5.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8835   -5.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1995   -5.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771   -3.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074   -3.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0757   -2.2244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2334   -2.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0339   -3.1889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
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  5 14  1  0  0  0  0
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  2 16  1  0  0  0  0
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 29 30  2  0  0  0  0
 22 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
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 36 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
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 43 44  1  0  0  0  0
 35 44  1  0  0  0  0
 22 44  1  0  0  0  0
 44 45  1  0  0  0  0
 21 46  1  0  0  0  0
 46 47  1  0  0  0  0
 19 47  1  0  0  0  0
 47 48  2  0  0  0  0
M  END

     RDKit          3D

104109  0  0  0  0  0  0  0  0999 V2000
    4.0323   -1.5223    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6135   -0.5125   -0.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9786   -0.4842   -1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1361    1.8380   -0.2004 C   0  0  1  0  0  0  0  0  0  0  0  0
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 37 91  1  0
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 40 96  1  1
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 42 98  1  0
 42 99  1  0
 43100  1  0
 43101  1  0
 45102  1  0
 45103  1  0
 45104  1  0
M  END


  Mrv1652309122214092D          

 48 53  0  0  0  0            999 V2000
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   -0.4005   -4.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8986   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771   -3.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074   -3.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304   -3.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3394   -4.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7074   -4.9269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0078   -4.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2429   -4.7988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1060    1.4072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0757   -2.2244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2334   -2.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0339   -3.1889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  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  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  2  0  0  0  0
 22 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 36 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 35 44  1  0  0  0  0
 22 44  1  0  0  0  0
 44 45  1  0  0  0  0
 21 46  1  0  0  0  0
 46 47  1  0  0  0  0
 19 47  1  0  0  0  0
 47 48  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0328573

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(CO)C(O)CCC2(C)C1CCC(=C)C2\C=C\C1=CC(OC1=O)C1(CCC2=CCOC2=O)C(=C)CCC2C(C)(CO)C(O)CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O8/c1-24-7-11-29-36(3,17-14-31(43)37(29,4)22-41)28(24)10-9-27-21-33(48-35(27)46)40(19-13-26-16-20-47-34(26)45)25(2)8-12-30-38(5,23-42)32(44)15-18-39(30,40)6/h9-10,16,21,28-33,41-44H,1-2,7-8,11-15,17-20,22-23H2,3-6H3/b10-9+

> <INCHI_KEY>
KGWOHBUSDGJUAQ-MDZDMXLPSA-N

> <FORMULA>
C40H56O8

> <MOLECULAR_WEIGHT>
664.88

> <EXACT_MASS>
664.397518763

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
73.49719950291656

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-1-[2-(2-oxo-2,5-dihydrofuran-3-yl)ethyl]-decahydronaphthalen-1-yl]-3-[(E)-2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]ethenyl]-2,5-dihydrofuran-2-one

> <JCHEM_LOGP>
4.710149004666668

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.84425672733764

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.229226385147367

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7854620661511404

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
185.91330000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-1-[2-(2-oxo-5H-furan-3-yl)ethyl]-hexahydronaphthalen-1-yl]-3-[(E)-2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]ethenyl]-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       1.806 -10.504   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.422 -11.179   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.314 -12.715   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.070 -13.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.347 -12.529   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.731 -13.204   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.825 -14.450   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.800 -14.312   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.376 -15.792   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -5.007 -12.343   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -6.392 -13.018   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.900 -10.807   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.516 -10.132   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.239 -10.993   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.132  -9.456   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.855 -10.318   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.748  -8.781   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.637  -8.106   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.744  -6.570   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.050  -5.754   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.677  -4.260   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.657  -4.260   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.131  -5.707   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.120  -6.887   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.657  -6.779   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.234  -8.207   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.054  -9.197   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.748  -8.381   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.320  -8.958   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.345   1.180   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.325   1.180   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.798   2.627   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.141  -4.152   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -0.436  -5.580   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -1.930  -5.953   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7    8   10                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8                                                            
CONECT   10    6   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    5   15   16                                             
CONECT   15   14                                                            
CONECT   16   14    2   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   47                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   46                                                  
CONECT   22   21   23   31   44                                             
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   29                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   25   30                                                  
CONECT   30   29                                                            
CONECT   31   22   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   44                                                  
CONECT   36   35   37   38   40                                             
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38                                                            
CONECT   40   36   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   35   22   45                                             
CONECT   45   44                                                            
CONECT   46   21   47                                                       
CONECT   47   46   19   48                                                  
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₆O₈

Average Mass

664.8800 Da

Monoisotopic Mass

664.39752 Da

IUPAC Name

5-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-1-[2-(2-oxo-2,5-dihydrofuran-3-yl)ethyl]-decahydronaphthalen-1-yl]-3-[(E)-2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]ethenyl]-2,5-dihydrofuran-2-one

Traditional Name

5-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-1-[2-(2-oxo-5H-furan-3-yl)ethyl]-hexahydronaphthalen-1-yl]-3-[(E)-2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]ethenyl]-5H-furan-2-one

CAS Registry Number

Not Available

SMILES

CC1(CO)C(O)CCC2(C)C1CCC(=C)C2\C=C\C1=CC(OC1=O)C1(CCC2=CCOC2=O)C(=C)CCC2C(C)(CO)C(O)CCC12C

InChI Identifier

InChI=1S/C40H56O8/c1-24-7-11-29-36(3,17-14-31(43)37(29,4)22-41)28(24)10-9-27-21-33(48-35(27)46)40(19-13-26-16-20-47-34(26)45)25(2)8-12-30-38(5,23-42)32(44)15-18-39(30,40)6/h9-10,16,21,28-33,41-44H,1-2,7-8,11-15,17-20,22-23H2,3-6H3/b10-9+

InChI Key

KGWOHBUSDGJUAQ-MDZDMXLPSA-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
Andrographis paniculata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
2-furanone
Dicarboxylic acid or derivatives
Cyclic alcohol
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Lactone
Secondary alcohol
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Primary alcohol
Organic oxygen 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
logP	4.71	ChemAxon
pKa (Strongest Acidic)	13.23	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.52 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	185.91 m³·mol⁻¹	ChemAxon
Polarizability	73.5 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	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00041377

Chemspider ID

24710210

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44575280

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-1-[2-(2-oxo-5h-furan-3-yl)ethyl]-hexahydronaphthalen-1-yl]-3-[(1e)-2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]ethenyl]-5h-furan-2-one (NP0328573)

MOL for NP0328573 (5-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-1-[2-(2-oxo-5h-furan-3-yl)ethyl]-hexahydronaphthalen-1-yl]-3-[(1e)-2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]ethenyl]-5h-furan-2-one)

3D MOL for NP0328573 (5-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-1-[2-(2-oxo-5h-furan-3-yl)ethyl]-hexahydronaphthalen-1-yl]-3-[(1e)-2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]ethenyl]-5h-furan-2-one)

3D SDF for NP0328573 (5-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-1-[2-(2-oxo-5h-furan-3-yl)ethyl]-hexahydronaphthalen-1-yl]-3-[(1e)-2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]ethenyl]-5h-furan-2-one)

3D-SDF for NP0328573 (5-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-1-[2-(2-oxo-5h-furan-3-yl)ethyl]-hexahydronaphthalen-1-yl]-3-[(1e)-2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]ethenyl]-5h-furan-2-one)

PDB for NP0328573 (5-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-1-[2-(2-oxo-5h-furan-3-yl)ethyl]-hexahydronaphthalen-1-yl]-3-[(1e)-2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]ethenyl]-5h-furan-2-one)

3D PDB for NP0328573 (5-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-1-[2-(2-oxo-5h-furan-3-yl)ethyl]-hexahydronaphthalen-1-yl]-3-[(1e)-2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]ethenyl]-5h-furan-2-one)

SMILES for NP0328573 (5-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-1-[2-(2-oxo-5h-furan-3-yl)ethyl]-hexahydronaphthalen-1-yl]-3-[(1e)-2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]ethenyl]-5h-furan-2-one)

INCHI for NP0328573 (5-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-1-[2-(2-oxo-5h-furan-3-yl)ethyl]-hexahydronaphthalen-1-yl]-3-[(1e)-2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]ethenyl]-5h-furan-2-one)

Structure for NP0328573 (5-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-1-[2-(2-oxo-5h-furan-3-yl)ethyl]-hexahydronaphthalen-1-yl]-3-[(1e)-2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]ethenyl]-5h-furan-2-one)

3D Structure for NP0328573 (5-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-1-[2-(2-oxo-5h-furan-3-yl)ethyl]-hexahydronaphthalen-1-yl]-3-[(1e)-2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]ethenyl]-5h-furan-2-one)