NP-MRD: Showing NP-Card for methyl (1r,3r,4r,7s,8s,11r,12s,13s,15s,16s,18r)-13-hydroxy-3,7,12-trimethyl-4-[(2r)-6-methyl-5-methylideneheptan-2-yl]-19-oxahexacyclo[13.3.1.0³,⁷.0⁸,¹⁸.0¹¹,¹⁶.0¹⁶,¹⁸]nonadecane-12-carboxylate (NP0317374)

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Record Information

Version

2.0

Created at

2022-09-11 17:13:48 UTC

Updated at

2022-09-11 17:13:48 UTC

NP-MRD ID

NP0317374

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (1r,3r,4r,7s,8s,11r,12s,13s,15s,16s,18r)-13-hydroxy-3,7,12-trimethyl-4-[(2r)-6-methyl-5-methylideneheptan-2-yl]-19-oxahexacyclo[13.3.1.0³,⁷.0⁸,¹⁸.0¹¹,¹⁶.0¹⁶,¹⁸]nonadecane-12-carboxylate

Description

Methyl quadrangularate D, also known as methyl quadrangularic acid D, belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. methyl (1r,3r,4r,7s,8s,11r,12s,13s,15s,16s,18r)-13-hydroxy-3,7,12-trimethyl-4-[(2r)-6-methyl-5-methylideneheptan-2-yl]-19-oxahexacyclo[13.3.1.0³,⁷.0⁸,¹⁸.0¹¹,¹⁶.0¹⁶,¹⁸]nonadecane-12-carboxylate was first documented in 1998 (PMID: 9934464). Based on a literature review very few articles have been published on Methyl quadrangularate D.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309112219132D          

 36 41  0  0  1  0            999 V2000
    8.4994    1.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0863    0.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2613    0.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8494    1.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0244    1.0092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6124    1.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6113    0.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9463   -0.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3328   -1.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6187   -0.5974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5318   -1.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8339   -0.8517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3695   -1.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5489   -1.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0645   -1.1383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0948   -0.9651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1126   -1.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2897   -1.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0429   -1.9323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2687   -0.5377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0739   -0.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7598   -0.2112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0606   -0.1243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2452    0.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0656    0.3690    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6791    0.9206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3933    0.5076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1781    0.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7908    0.2094    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0463    0.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2212   -0.2993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8851   -1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4006   -0.3849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4983   -0.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3233   -0.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0853   -1.1357    0.0000 C   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  6  0  0  0
  7  5  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  6  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 27 26  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  7 29  1  0  0  0  0
 10 29  1  0  0  0  0
 29 30  1  1  0  0  0
 27 31  1  0  0  0  0
 12 31  1  0  0  0  0
 31 32  1  1  0  0  0
 33 32  1  1  0  0  0
 25 33  1  0  0  0  0
 15 33  1  0  0  0  0
 31 33  1  0  0  0  0
  2 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
M  END


  Mrv1652309112219132D          

 36 41  0  0  1  0            999 V2000
    8.4994    1.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0863    0.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2613    0.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8494    1.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0244    1.0092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6124    1.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6113    0.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9463   -0.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3328   -1.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6187   -0.5974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5318   -1.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8339   -0.8517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3695   -1.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5489   -1.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0645   -1.1383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0948   -0.9651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1126   -1.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2897   -1.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0429   -1.9323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2687   -0.5377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0739   -0.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7598   -0.2112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0606   -0.1243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2452    0.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0656    0.3690    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6791    0.9206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3933    0.5076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1781    0.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7908    0.2094    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0463    0.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2212   -0.2993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8851   -1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4006   -0.3849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4983   -0.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3233   -0.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0853   -1.1357    0.0000 C   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  6  0  0  0
  7  5  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  6  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 27 26  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  7 29  1  0  0  0  0
 10 29  1  0  0  0  0
 29 30  1  1  0  0  0
 27 31  1  0  0  0  0
 12 31  1  0  0  0  0
 31 32  1  1  0  0  0
 33 32  1  1  0  0  0
 25 33  1  0  0  0  0
 15 33  1  0  0  0  0
 31 33  1  0  0  0  0
  2 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0317374

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@]1(C)[C@@H](O)C[C@@H]2O[C@@H]3C[C@]4(C)[C@H](CC[C@@]4(C)[C@@H]4CC[C@@H]1[C@]21C[C@@]341)[C@H](C)CCC(=C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H50O4/c1-18(2)19(3)9-10-20(4)21-13-14-28(5)22-11-12-23-30(7,27(34)35-8)24(33)15-25-32(23)17-31(22,32)26(36-25)16-29(21,28)6/h18,20-26,33H,3,9-17H2,1-2,4-8H3/t20-,21-,22+,23+,24+,25+,26-,28+,29-,30+,31+,32-/m1/s1

> <INCHI_KEY>
ZACJGBOXIXVNST-WYANDTGISA-N

> <FORMULA>
C32H50O4

> <MOLECULAR_WEIGHT>
498.748

> <EXACT_MASS>
498.37091009

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
59.36940111847349

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,3R,4R,7S,8S,11R,12S,13S,15S,16S,18R)-13-hydroxy-3,7,12-trimethyl-4-[(2R)-6-methyl-5-methylideneheptan-2-yl]-19-oxahexacyclo[13.3.1.0^{3,7}.0^{8,18}.0^{11,16}.0^{16,18}]nonadecane-12-carboxylate

> <JCHEM_LOGP>
5.857489233333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.369138763381315

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0747387048970127

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
141.4729

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,3R,4R,7S,8S,11R,12S,13S,15S,16S,18R)-13-hydroxy-3,7,12-trimethyl-4-[(2R)-6-methyl-5-methylideneheptan-2-yl]-19-oxahexacyclo[13.3.1.0^{3,7}.0^{8,18}.0^{11,16}.0^{16,18}]nonadecane-12-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      15.866   1.880   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.095   0.547   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.555   0.549   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.786   1.883   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.246   1.884   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.476   3.218   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.475   0.551   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.100  -0.857   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.955  -1.886   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.622  -1.115   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.459  -2.647   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.157  -1.590   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.290  -3.212   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.758  -3.371   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.854  -2.125   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.044  -1.802   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.077  -3.341   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.541  -2.137   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.080  -3.607   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -0.502  -1.004   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.005  -1.340   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.418  -0.394   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.113  -0.232   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.324   0.851   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.856   0.689   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.001   1.718   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.334   0.947   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.799   1.422   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.943   0.391   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.420   1.855   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.013  -0.559   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.385  -1.965   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.481  -0.718   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.864  -0.787   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      17.404  -0.788   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.093  -2.120   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   34                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   29                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   29                                             
CONECT   11   10                                                            
CONECT   12   10   13   31                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   33                                                  
CONECT   16   15   17   18   22                                             
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20                                                            
CONECT   22   16   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   33                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   31                                                  
CONECT   28   27   29                                                       
CONECT   29   28    7   10   30                                             
CONECT   30   29                                                            
CONECT   31   27   12   32   33                                             
CONECT   32   31   33                                                       
CONECT   33   32   25   15   31                                             
CONECT   34    2   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   82    0
END

View in JSmol

Synonyms

Value	Source
Methyl quadrangularic acid D	Generator

Chemical Formula

C₃₂H₅₀O₄

Average Mass

498.7480 Da

Monoisotopic Mass

498.37091 Da

IUPAC Name

methyl (1R,3R,4R,7S,8S,11R,12S,13S,15S,16S,18R)-13-hydroxy-3,7,12-trimethyl-4-[(2R)-6-methyl-5-methylideneheptan-2-yl]-19-oxahexacyclo[13.3.1.0^{3,7}.0^{8,18}.0^{11,16}.0^{16,18}]nonadecane-12-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)[C@]1(C)[C@@H](O)C[C@@H]2O[C@@H]3C[C@]4(C)[C@H](CC[C@@]4(C)[C@@H]4CC[C@@H]1[C@]21C[C@@]341)[C@H](C)CCC(=C)C(C)C

InChI Identifier

InChI=1S/C32H50O4/c1-18(2)19(3)9-10-20(4)21-13-14-28(5)22-11-12-23-30(7,27(34)35-8)24(33)15-25-32(23)17-31(22,32)26(36-25)16-29(21,28)6/h18,20-26,33H,3,9-17H2,1-2,4-8H3/t20-,21-,22+,23+,24+,25+,26-,28+,29-,30+,31+,32-/m1/s1

InChI Key

ZACJGBOXIXVNST-WYANDTGISA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cycloartanols and derivatives

Direct Parent

Cycloartanols and derivatives

Alternative Parents

Substituents

Cycloartanol-skeleton
9b,19-cyclo-lanostane-skeleton
Cycloartane-skeleton
Triterpenoid
Beta-hydroxy acid
Hydroxy acid
Oxane
Tetrahydrofuran
Methyl ester
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Oxacycle
Dialkyl ether
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.86	ChemAxon
pKa (Strongest Acidic)	14.37	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	141.47 m³·mol⁻¹	ChemAxon
Polarizability	59.37 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

Not Available

Chemspider ID

8680903

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10505502

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Banskota AH, Tezuka Y, Phung LK, Tran KQ, Saiki I, Miwa Y, Taga T, Kadota S: Cytotoxic cycloartane-type triterpenes from Combretum quadrangulare. Bioorg Med Chem Lett. 1998 Dec 15;8(24):3519-24. doi: 10.1016/s0960-894x(98)00644-1. [PubMed:9934464 ]
LOTUS database [Link]

Showing NP-Card for methyl (1r,3r,4r,7s,8s,11r,12s,13s,15s,16s,18r)-13-hydroxy-3,7,12-trimethyl-4-[(2r)-6-methyl-5-methylideneheptan-2-yl]-19-oxahexacyclo[13.3.1.0³,⁷.0⁸,¹⁸.0¹¹,¹⁶.0¹⁶,¹⁸]nonadecane-12-carboxylate (NP0317374)

MOL for NP0317374 (methyl (1r,3r,4r,7s,8s,11r,12s,13s,15s,16s,18r)-13-hydroxy-3,7,12-trimethyl-4-[(2r)-6-methyl-5-methylideneheptan-2-yl]-19-oxahexacyclo[13.3.1.0³,⁷.0⁸,¹⁸.0¹¹,¹⁶.0¹⁶,¹⁸]nonadecane-12-carboxylate)

3D MOL for NP0317374 (methyl (1r,3r,4r,7s,8s,11r,12s,13s,15s,16s,18r)-13-hydroxy-3,7,12-trimethyl-4-[(2r)-6-methyl-5-methylideneheptan-2-yl]-19-oxahexacyclo[13.3.1.0³,⁷.0⁸,¹⁸.0¹¹,¹⁶.0¹⁶,¹⁸]nonadecane-12-carboxylate)

3D SDF for NP0317374 (methyl (1r,3r,4r,7s,8s,11r,12s,13s,15s,16s,18r)-13-hydroxy-3,7,12-trimethyl-4-[(2r)-6-methyl-5-methylideneheptan-2-yl]-19-oxahexacyclo[13.3.1.0³,⁷.0⁸,¹⁸.0¹¹,¹⁶.0¹⁶,¹⁸]nonadecane-12-carboxylate)

3D-SDF for NP0317374 (methyl (1r,3r,4r,7s,8s,11r,12s,13s,15s,16s,18r)-13-hydroxy-3,7,12-trimethyl-4-[(2r)-6-methyl-5-methylideneheptan-2-yl]-19-oxahexacyclo[13.3.1.0³,⁷.0⁸,¹⁸.0¹¹,¹⁶.0¹⁶,¹⁸]nonadecane-12-carboxylate)

PDB for NP0317374 (methyl (1r,3r,4r,7s,8s,11r,12s,13s,15s,16s,18r)-13-hydroxy-3,7,12-trimethyl-4-[(2r)-6-methyl-5-methylideneheptan-2-yl]-19-oxahexacyclo[13.3.1.0³,⁷.0⁸,¹⁸.0¹¹,¹⁶.0¹⁶,¹⁸]nonadecane-12-carboxylate)

3D PDB for NP0317374 (methyl (1r,3r,4r,7s,8s,11r,12s,13s,15s,16s,18r)-13-hydroxy-3,7,12-trimethyl-4-[(2r)-6-methyl-5-methylideneheptan-2-yl]-19-oxahexacyclo[13.3.1.0³,⁷.0⁸,¹⁸.0¹¹,¹⁶.0¹⁶,¹⁸]nonadecane-12-carboxylate)

SMILES for NP0317374 (methyl (1r,3r,4r,7s,8s,11r,12s,13s,15s,16s,18r)-13-hydroxy-3,7,12-trimethyl-4-[(2r)-6-methyl-5-methylideneheptan-2-yl]-19-oxahexacyclo[13.3.1.0³,⁷.0⁸,¹⁸.0¹¹,¹⁶.0¹⁶,¹⁸]nonadecane-12-carboxylate)

INCHI for NP0317374 (methyl (1r,3r,4r,7s,8s,11r,12s,13s,15s,16s,18r)-13-hydroxy-3,7,12-trimethyl-4-[(2r)-6-methyl-5-methylideneheptan-2-yl]-19-oxahexacyclo[13.3.1.0³,⁷.0⁸,¹⁸.0¹¹,¹⁶.0¹⁶,¹⁸]nonadecane-12-carboxylate)

Structure for NP0317374 (methyl (1r,3r,4r,7s,8s,11r,12s,13s,15s,16s,18r)-13-hydroxy-3,7,12-trimethyl-4-[(2r)-6-methyl-5-methylideneheptan-2-yl]-19-oxahexacyclo[13.3.1.0³,⁷.0⁸,¹⁸.0¹¹,¹⁶.0¹⁶,¹⁸]nonadecane-12-carboxylate)

3D Structure for NP0317374 (methyl (1r,3r,4r,7s,8s,11r,12s,13s,15s,16s,18r)-13-hydroxy-3,7,12-trimethyl-4-[(2r)-6-methyl-5-methylideneheptan-2-yl]-19-oxahexacyclo[13.3.1.0³,⁷.0⁸,¹⁸.0¹¹,¹⁶.0¹⁶,¹⁸]nonadecane-12-carboxylate)