NP-MRD: Showing NP-Card for (4as,5r,6s,8ar,9ar)-9a-[(4as,5r,6s,8ar,9ar)-3,4a,5-trimethyl-6-{[(2z)-2-methylbut-2-enoyl]oxy}-2-oxo-4h,5h,6h,7h,8h,8ah,9h-naphtho[2,3-b]furan-9a-yl]-3,4a,5-trimethyl-2-oxo-4h,5h,6h,7h,8h,8ah,9h-naphtho[2,3-b]furan-6-yl (2z)-2-methylbut-2-enoate (NP0203605)

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Record Information

Version

2.0

Created at

2022-09-04 23:06:19 UTC

Updated at

2022-09-04 23:06:20 UTC

NP-MRD ID

NP0203605

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4as,5r,6s,8ar,9ar)-9a-[(4as,5r,6s,8ar,9ar)-3,4a,5-trimethyl-6-{[(2z)-2-methylbut-2-enoyl]oxy}-2-oxo-4h,5h,6h,7h,8h,8ah,9h-naphtho[2,3-b]furan-9a-yl]-3,4a,5-trimethyl-2-oxo-4h,5h,6h,7h,8h,8ah,9h-naphtho[2,3-b]furan-6-yl (2z)-2-methylbut-2-enoate

Description

Eremodimer B belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. (4as,5r,6s,8ar,9ar)-9a-[(4as,5r,6s,8ar,9ar)-3,4a,5-trimethyl-6-{[(2z)-2-methylbut-2-enoyl]oxy}-2-oxo-4h,5h,6h,7h,8h,8ah,9h-naphtho[2,3-b]furan-9a-yl]-3,4a,5-trimethyl-2-oxo-4h,5h,6h,7h,8h,8ah,9h-naphtho[2,3-b]furan-6-yl (2z)-2-methylbut-2-enoate is found in Farfugium japonicum. Based on a literature review very few articles have been published on Eremodimer B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052201062D          

 48 53  0  0  1  0            999 V2000
   -2.0542   -3.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0542   -2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3398   -2.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3398   -1.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6253   -2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0892   -2.2548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6253   -3.4923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0892   -3.9048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0892   -4.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8037   -5.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5181   -4.7298    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2326   -5.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2826   -5.4834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9971   -5.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4260   -6.7209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
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 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 16 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 14 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 14 37  1  6  0  0  0
 13 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 13 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 11 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
  8 47  1  0  0  0  0
 47 48  1  6  0  0  0
M  END

     RDKit          3D

102107  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
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 34 90  1  0
M  END


  Mrv1652309052201062D          

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    5.4260   -7.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7116   -6.3084    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7116   -7.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9971   -6.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2826   -6.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4980   -6.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0131   -5.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1881   -5.8959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7317   -4.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0416   -4.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7317   -3.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9866   -2.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9471   -3.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2326   -3.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5181   -3.9048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5181   -3.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8037   -3.4923    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8037   -2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 16 15  1  1  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  6  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 19 27  1  0  0  0  0
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 16 29  1  0  0  0  0
 29 30  1  6  0  0  0
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 35 37  1  0  0  0  0
 14 37  1  6  0  0  0
 13 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 13 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 11 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
  8 47  1  0  0  0  0
 47 48  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0203605

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C(\C)C(=O)O[C@H]1CC[C@@H]2C[C@]3(OC(=O)C(C)=C3C[C@]2(C)[C@H]1C)[C@@]12C[C@H]3CC[C@H](OC(=O)C(\C)=C/C)[C@H](C)[C@@]3(C)CC1=C(C)C(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C40H54O8/c1-11-21(3)33(41)45-31-15-13-27-17-39(29(23(5)35(43)47-39)19-37(27,9)25(31)7)40-18-28-14-16-32(46-34(42)22(4)12-2)26(8)38(28,10)20-30(40)24(6)36(44)48-40/h11-12,25-28,31-32H,13-20H2,1-10H3/b21-11-,22-12-/t25-,26-,27+,28+,31-,32-,37+,38+,39+,40+/m0/s1

> <INCHI_KEY>
VLDNSSFDUTWSTR-JEESIERCSA-N

> <FORMULA>
C40H54O8

> <MOLECULAR_WEIGHT>
662.864

> <EXACT_MASS>
662.381868699

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
73.96814417763932

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4aS,5R,6S,8aR,9aR)-9a-[(4aS,5R,6S,8aR,9aR)-3,4a,5-trimethyl-6-{[(2Z)-2-methylbut-2-enoyl]oxy}-2-oxo-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-9a-yl]-3,4a,5-trimethyl-2-oxo-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-6-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_LOGP>
8.848324095333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.272621974324097

> <JCHEM_POLAR_SURFACE_AREA>
105.20000000000002

> <JCHEM_REFRACTIVITY>
182.9524000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4aS,5R,6S,8aR,9aR)-9a-[(4aS,5R,6S,8aR,9aR)-3,4a,5-trimethyl-6-{[(2Z)-2-methylbut-2-enoyl]oxy}-2-oxo-4H,5H,6H,7H,8H,8aH,9H-naphtho[2,3-b]furan-9a-yl]-3,4a,5-trimethyl-2-oxo-4H,5H,6H,7H,8H,8aH,9H-naphtho[2,3-b]furan-6-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -3.835  -6.519   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.835  -4.979   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.501  -4.209   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.501  -2.669   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.167  -4.979   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.166  -4.209   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -1.167  -6.519   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.166  -7.289   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.166  -8.829   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.500  -9.599   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.834  -8.829   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.168  -9.599   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.501  -8.829   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.128 -10.236   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.461  -9.466   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.795 -10.236   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.129  -9.466   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.462 -10.236   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.462 -11.776   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      12.796 -12.546   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      14.130 -11.776   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      14.130 -10.236   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      15.463 -12.546   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.463 -14.086   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.797 -11.776   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.797 -10.236   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.129 -12.546   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.129 -14.086   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.795 -11.776   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.795 -13.316   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.461 -12.546   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.128 -11.776   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.663 -12.252   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.187 -13.716   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.758 -11.006   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.218 -11.006   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       4.663  -9.760   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       6.966  -9.305   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       7.871  -8.059   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       9.411  -8.059   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.966  -6.813   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.442  -5.348   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.501  -7.289   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.168  -6.519   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.834  -7.289   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.834  -5.749   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.500  -6.519   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.500  -4.979   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   47                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   45                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   38   43                                             
CONECT   14   13   15   32   37                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   29                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   27                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25                                                            
CONECT   27   19   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   16   30   31                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   14   33                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   14                                                       
CONECT   38   13   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   13   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   11   46   47                                             
CONECT   46   45                                                            
CONECT   47   45    8   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

C₄₀H₅₄O₈

Average Mass

662.8640 Da

Monoisotopic Mass

662.38187 Da

IUPAC Name

(4aS,5R,6S,8aR,9aR)-9a-[(4aS,5R,6S,8aR,9aR)-3,4a,5-trimethyl-6-{[(2Z)-2-methylbut-2-enoyl]oxy}-2-oxo-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-9a-yl]-3,4a,5-trimethyl-2-oxo-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-6-yl (2Z)-2-methylbut-2-enoate

Traditional Name

(4aS,5R,6S,8aR,9aR)-9a-[(4aS,5R,6S,8aR,9aR)-3,4a,5-trimethyl-6-{[(2Z)-2-methylbut-2-enoyl]oxy}-2-oxo-4H,5H,6H,7H,8H,8aH,9H-naphtho[2,3-b]furan-9a-yl]-3,4a,5-trimethyl-2-oxo-4H,5H,6H,7H,8H,8aH,9H-naphtho[2,3-b]furan-6-yl (2Z)-2-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

C\C=C(\C)C(=O)O[C@H]1CC[C@@H]2C[C@]3(OC(=O)C(C)=C3C[C@]2(C)[C@H]1C)[C@@]12C[C@H]3CC[C@H](OC(=O)C(\C)=C/C)[C@H](C)[C@@]3(C)CC1=C(C)C(=O)O2

InChI Identifier

InChI=1S/C40H54O8/c1-11-21(3)33(41)45-31-15-13-27-17-39(29(23(5)35(43)47-39)19-37(27,9)25(31)7)40-18-28-14-16-32(46-34(42)22(4)12-2)26(8)38(28,10)20-30(40)24(6)36(44)48-40/h11-12,25-28,31-32H,13-20H2,1-10H3/b21-11-,22-12-/t25-,26-,27+,28+,31-,32-,37+,38+,39+,40+/m0/s1

InChI Key

VLDNSSFDUTWSTR-JEESIERCSA-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
Farfugium japonicum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Eremophilanolide or secoeremophilanolide
Sesquiterpenoid
Naphthofuran
Tetracarboxylic acid or derivatives
Fatty acid ester
2-furanone
Fatty acyl
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Lactone
Carboxylic acid ester
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
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	8.85	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	105.2 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	182.95 m³·mol⁻¹	ChemAxon
Polarizability	73.97 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	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101517800

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (4as,5r,6s,8ar,9ar)-9a-[(4as,5r,6s,8ar,9ar)-3,4a,5-trimethyl-6-{[(2z)-2-methylbut-2-enoyl]oxy}-2-oxo-4h,5h,6h,7h,8h,8ah,9h-naphtho[2,3-b]furan-9a-yl]-3,4a,5-trimethyl-2-oxo-4h,5h,6h,7h,8h,8ah,9h-naphtho[2,3-b]furan-6-yl (2z)-2-methylbut-2-enoate (NP0203605)

MOL for NP0203605 ((4as,5r,6s,8ar,9ar)-9a-[(4as,5r,6s,8ar,9ar)-3,4a,5-trimethyl-6-{[(2z)-2-methylbut-2-enoyl]oxy}-2-oxo-4h,5h,6h,7h,8h,8ah,9h-naphtho[2,3-b]furan-9a-yl]-3,4a,5-trimethyl-2-oxo-4h,5h,6h,7h,8h,8ah,9h-naphtho[2,3-b]furan-6-yl (2z)-2-methylbut-2-enoate)

3D MOL for NP0203605 ((4as,5r,6s,8ar,9ar)-9a-[(4as,5r,6s,8ar,9ar)-3,4a,5-trimethyl-6-{[(2z)-2-methylbut-2-enoyl]oxy}-2-oxo-4h,5h,6h,7h,8h,8ah,9h-naphtho[2,3-b]furan-9a-yl]-3,4a,5-trimethyl-2-oxo-4h,5h,6h,7h,8h,8ah,9h-naphtho[2,3-b]furan-6-yl (2z)-2-methylbut-2-enoate)

3D SDF for NP0203605 ((4as,5r,6s,8ar,9ar)-9a-[(4as,5r,6s,8ar,9ar)-3,4a,5-trimethyl-6-{[(2z)-2-methylbut-2-enoyl]oxy}-2-oxo-4h,5h,6h,7h,8h,8ah,9h-naphtho[2,3-b]furan-9a-yl]-3,4a,5-trimethyl-2-oxo-4h,5h,6h,7h,8h,8ah,9h-naphtho[2,3-b]furan-6-yl (2z)-2-methylbut-2-enoate)

3D-SDF for NP0203605 ((4as,5r,6s,8ar,9ar)-9a-[(4as,5r,6s,8ar,9ar)-3,4a,5-trimethyl-6-{[(2z)-2-methylbut-2-enoyl]oxy}-2-oxo-4h,5h,6h,7h,8h,8ah,9h-naphtho[2,3-b]furan-9a-yl]-3,4a,5-trimethyl-2-oxo-4h,5h,6h,7h,8h,8ah,9h-naphtho[2,3-b]furan-6-yl (2z)-2-methylbut-2-enoate)

PDB for NP0203605 ((4as,5r,6s,8ar,9ar)-9a-[(4as,5r,6s,8ar,9ar)-3,4a,5-trimethyl-6-{[(2z)-2-methylbut-2-enoyl]oxy}-2-oxo-4h,5h,6h,7h,8h,8ah,9h-naphtho[2,3-b]furan-9a-yl]-3,4a,5-trimethyl-2-oxo-4h,5h,6h,7h,8h,8ah,9h-naphtho[2,3-b]furan-6-yl (2z)-2-methylbut-2-enoate)

3D PDB for NP0203605 ((4as,5r,6s,8ar,9ar)-9a-[(4as,5r,6s,8ar,9ar)-3,4a,5-trimethyl-6-{[(2z)-2-methylbut-2-enoyl]oxy}-2-oxo-4h,5h,6h,7h,8h,8ah,9h-naphtho[2,3-b]furan-9a-yl]-3,4a,5-trimethyl-2-oxo-4h,5h,6h,7h,8h,8ah,9h-naphtho[2,3-b]furan-6-yl (2z)-2-methylbut-2-enoate)

SMILES for NP0203605 ((4as,5r,6s,8ar,9ar)-9a-[(4as,5r,6s,8ar,9ar)-3,4a,5-trimethyl-6-{[(2z)-2-methylbut-2-enoyl]oxy}-2-oxo-4h,5h,6h,7h,8h,8ah,9h-naphtho[2,3-b]furan-9a-yl]-3,4a,5-trimethyl-2-oxo-4h,5h,6h,7h,8h,8ah,9h-naphtho[2,3-b]furan-6-yl (2z)-2-methylbut-2-enoate)

INCHI for NP0203605 ((4as,5r,6s,8ar,9ar)-9a-[(4as,5r,6s,8ar,9ar)-3,4a,5-trimethyl-6-{[(2z)-2-methylbut-2-enoyl]oxy}-2-oxo-4h,5h,6h,7h,8h,8ah,9h-naphtho[2,3-b]furan-9a-yl]-3,4a,5-trimethyl-2-oxo-4h,5h,6h,7h,8h,8ah,9h-naphtho[2,3-b]furan-6-yl (2z)-2-methylbut-2-enoate)

Structure for NP0203605 ((4as,5r,6s,8ar,9ar)-9a-[(4as,5r,6s,8ar,9ar)-3,4a,5-trimethyl-6-{[(2z)-2-methylbut-2-enoyl]oxy}-2-oxo-4h,5h,6h,7h,8h,8ah,9h-naphtho[2,3-b]furan-9a-yl]-3,4a,5-trimethyl-2-oxo-4h,5h,6h,7h,8h,8ah,9h-naphtho[2,3-b]furan-6-yl (2z)-2-methylbut-2-enoate)

3D Structure for NP0203605 ((4as,5r,6s,8ar,9ar)-9a-[(4as,5r,6s,8ar,9ar)-3,4a,5-trimethyl-6-{[(2z)-2-methylbut-2-enoyl]oxy}-2-oxo-4h,5h,6h,7h,8h,8ah,9h-naphtho[2,3-b]furan-9a-yl]-3,4a,5-trimethyl-2-oxo-4h,5h,6h,7h,8h,8ah,9h-naphtho[2,3-b]furan-6-yl (2z)-2-methylbut-2-enoate)