NP-MRD: Showing NP-Card for (1s,4r,5r,8r,10s,13r,14r,16r,17s,18s,19s,20r)-4,5,9,9,13,19,20-heptamethyl-23-oxo-24-oxahexacyclo[14.6.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-10-yl benzoate (NP0260443)

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Record Information

Version

2.0

Created at

2022-09-08 02:36:48 UTC

Updated at

2022-09-08 02:36:49 UTC

NP-MRD ID

NP0260443

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,4r,5r,8r,10s,13r,14r,16r,17s,18s,19s,20r)-4,5,9,9,13,19,20-heptamethyl-23-oxo-24-oxahexacyclo[14.6.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-10-yl benzoate

Description

(1S,4R,5R,8R,10S,13R,14R,16R,17S,18S,19S,20R)-4,5,9,9,13,19,20-heptamethyl-23-oxo-24-oxahexacyclo[14.6.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]Tetracosan-10-yl benzoate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (1s,4r,5r,8r,10s,13r,14r,16r,17s,18s,19s,20r)-4,5,9,9,13,19,20-heptamethyl-23-oxo-24-oxahexacyclo[14.6.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-10-yl benzoate is found in Mallotus repandus. Based on a literature review very few articles have been published on (1S,4R,5R,8R,10S,13R,14R,16R,17S,18S,19S,20R)-4,5,9,9,13,19,20-heptamethyl-23-oxo-24-oxahexacyclo[14.6.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]Tetracosan-10-yl benzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082204362D          

 41 47  0  0  1  0            999 V2000
    1.5613   -0.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977   -1.4385    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.5150   -2.0758    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.5100   -1.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0670   -1.8216    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.3773   -1.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0116   -0.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1391    0.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  6  0  0  0
  3  2  1  1  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
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  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 12 13  1  6  0  0  0
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  8 25  1  0  0  0  0
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  7 28  1  0  0  0  0
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  2 37  1  0  0  0  0
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 34 39  1  0  0  0  0
 39 40  2  0  0  0  0
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  5 41  1  6  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309082204362D          

 41 47  0  0  1  0            999 V2000
    1.5613   -0.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977   -1.4385    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7280   -2.2181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5150   -2.0758    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6428   -1.2859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5100   -1.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0670   -1.8216    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8842   -1.7081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3773   -1.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1945   -0.9437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0116   -0.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5185   -1.4812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3357   -1.3677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6460   -0.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4631   -0.4898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1391    0.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3219   -0.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8151    0.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1254    1.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9425    1.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4494    0.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2082   -2.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0149   -2.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1781   -3.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3910   -2.3591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0807   -3.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2636   -3.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7567   -2.5860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4790   -3.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9017   -2.7795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0620   -3.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2944   -3.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4324   -3.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0821   -2.3743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6224   -1.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3526   -0.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4574   -0.8150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7272   -0.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1115   -1.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1778   -0.6567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8453   -0.9225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  3  2  1  1  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
  8 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  7 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
  4 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  6  0  0  0
  3 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
  2 37  1  0  0  0  0
 37 38  1  1  0  0  0
 34 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
  5 41  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0260443

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1CC[C@@]23CC[C@]4(C)[C@@H]([C@@H](C[C@@H]5[C@@]6(C)CC[C@H](OC(=O)C7=CC=CC=C7)C(C)(C)[C@@H]6CC[C@@]45C)OC2=O)[C@@H]3[C@H]1C

> <INCHI_IDENTIFIER>
InChI=1S/C37H52O4/c1-22-13-18-37-20-19-36(7)30(29(37)23(22)2)25(40-32(37)39)21-27-34(5)16-15-28(41-31(38)24-11-9-8-10-12-24)33(3,4)26(34)14-17-35(27,36)6/h8-12,22-23,25-30H,13-21H2,1-7H3/t22-,23+,25-,26+,27-,28+,29+,30+,34+,35-,36-,37+/m1/s1

> <INCHI_KEY>
XBUHCLCBBZQYKL-SZSCYMNZSA-N

> <FORMULA>
C37H52O4

> <MOLECULAR_WEIGHT>
560.819

> <EXACT_MASS>
560.386560154

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
66.90774760416957

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4R,5R,8R,10S,13R,14R,16R,17S,18S,19S,20R)-4,5,9,9,13,19,20-heptamethyl-23-oxo-24-oxahexacyclo[14.6.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosan-10-yl benzoate

> <JCHEM_LOGP>
8.838391067333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.695974306591461

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
160.77030000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4R,5R,8R,10S,13R,14R,16R,17S,18S,19S,20R)-4,5,9,9,13,19,20-heptamethyl-23-oxo-24-oxahexacyclo[14.6.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosan-10-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       2.914  -1.560   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.862  -2.685   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.359  -4.140   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.828  -3.875   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.067  -2.400   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.685  -2.212   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.725  -3.400   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.250  -3.189   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.304  -1.973   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.830  -1.762   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.355  -1.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.301  -2.765   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      11.827  -2.553   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      12.406  -1.126   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      13.931  -0.914   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      11.460   0.089   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.934  -0.123   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.988   1.092   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.567   2.519   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.093   2.731   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.039   1.516   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.722  -4.192   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.228  -4.514   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.666  -5.731   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.197  -4.404   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.617  -5.831   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.092  -6.042   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.146  -4.827   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.627  -6.277   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.550  -5.188   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.849  -6.699   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.416  -6.348   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.807  -5.945   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.153  -4.432   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.162  -3.268   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.658  -1.813   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.854  -1.521   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.357  -0.066   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.208  -2.668   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.332  -1.226   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       1.578  -1.722   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   37                                                  
CONECT    3    2    4   34                                                  
CONECT    4    3    5   30                                                  
CONECT    5    4    6   41                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   28                                                  
CONECT    8    7    9   10   25                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   22                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   12   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22    8   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27    7   29   30                                             
CONECT   29   28                                                            
CONECT   30   28    4   31   32                                             
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33    3   35   39                                             
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36    2   38                                                  
CONECT   38   37                                                            
CONECT   39   34   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39    5                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   94    0
END

View in JSmol

Synonyms

Value	Source
(1S,4R,5R,8R,10S,13R,14R,16R,17S,18S,19S,20R)-4,5,9,9,13,19,20-Heptamethyl-23-oxo-24-oxahexacyclo[14.6.2.0,.0,.0,.0,]tetracosan-10-yl benzoic acid	Generator

Chemical Formula

C₃₇H₅₂O₄

Average Mass

560.8190 Da

Monoisotopic Mass

560.38656 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@H]1CC[C@@]23CC[C@]4(C)[C@@H]([C@@H](C[C@@H]5[C@@]6(C)CC[C@H](OC(=O)C7=CC=CC=C7)C(C)(C)[C@@H]6CC[C@@]45C)OC2=O)[C@@H]3[C@H]1C

InChI Identifier

InChI=1S/C37H52O4/c1-22-13-18-37-20-19-36(7)30(29(37)23(22)2)25(40-32(37)39)21-27-34(5)16-15-28(41-31(38)24-11-9-8-10-12-24)33(3,4)26(34)14-17-35(27,36)6/h8-12,22-23,25-30H,13-21H2,1-7H3/t22-,23+,25-,26+,27-,28+,29+,30+,34+,35-,36-,37+/m1/s1

InChI Key

XBUHCLCBBZQYKL-SZSCYMNZSA-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
Mallotus repandus	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
Naphthopyran
Benzoate ester
Naphthalene
Benzoic acid or derivatives
Benzoyl
Delta valerolactone
Delta_valerolactone
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Pyran
Oxane
Carboxylic acid ester
Lactone
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Carbonyl group
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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

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

162928505

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,4r,5r,8r,10s,13r,14r,16r,17s,18s,19s,20r)-4,5,9,9,13,19,20-heptamethyl-23-oxo-24-oxahexacyclo[14.6.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-10-yl benzoate (NP0260443)

MOL for NP0260443 ((1s,4r,5r,8r,10s,13r,14r,16r,17s,18s,19s,20r)-4,5,9,9,13,19,20-heptamethyl-23-oxo-24-oxahexacyclo[14.6.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-10-yl benzoate)

3D MOL for NP0260443 ((1s,4r,5r,8r,10s,13r,14r,16r,17s,18s,19s,20r)-4,5,9,9,13,19,20-heptamethyl-23-oxo-24-oxahexacyclo[14.6.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-10-yl benzoate)

3D SDF for NP0260443 ((1s,4r,5r,8r,10s,13r,14r,16r,17s,18s,19s,20r)-4,5,9,9,13,19,20-heptamethyl-23-oxo-24-oxahexacyclo[14.6.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-10-yl benzoate)

3D-SDF for NP0260443 ((1s,4r,5r,8r,10s,13r,14r,16r,17s,18s,19s,20r)-4,5,9,9,13,19,20-heptamethyl-23-oxo-24-oxahexacyclo[14.6.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-10-yl benzoate)

PDB for NP0260443 ((1s,4r,5r,8r,10s,13r,14r,16r,17s,18s,19s,20r)-4,5,9,9,13,19,20-heptamethyl-23-oxo-24-oxahexacyclo[14.6.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-10-yl benzoate)

3D PDB for NP0260443 ((1s,4r,5r,8r,10s,13r,14r,16r,17s,18s,19s,20r)-4,5,9,9,13,19,20-heptamethyl-23-oxo-24-oxahexacyclo[14.6.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-10-yl benzoate)

SMILES for NP0260443 ((1s,4r,5r,8r,10s,13r,14r,16r,17s,18s,19s,20r)-4,5,9,9,13,19,20-heptamethyl-23-oxo-24-oxahexacyclo[14.6.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-10-yl benzoate)

INCHI for NP0260443 ((1s,4r,5r,8r,10s,13r,14r,16r,17s,18s,19s,20r)-4,5,9,9,13,19,20-heptamethyl-23-oxo-24-oxahexacyclo[14.6.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-10-yl benzoate)

Structure for NP0260443 ((1s,4r,5r,8r,10s,13r,14r,16r,17s,18s,19s,20r)-4,5,9,9,13,19,20-heptamethyl-23-oxo-24-oxahexacyclo[14.6.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-10-yl benzoate)

3D Structure for NP0260443 ((1s,4r,5r,8r,10s,13r,14r,16r,17s,18s,19s,20r)-4,5,9,9,13,19,20-heptamethyl-23-oxo-24-oxahexacyclo[14.6.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-10-yl benzoate)