NP-MRD: Showing NP-Card for (1r,3r,4s,5s)-3,4-dihydroxy-1,5-bis({[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid (NP0303335)

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Record Information

Version

2.0

Created at

2022-09-10 17:36:11 UTC

Updated at

2022-09-10 17:36:12 UTC

NP-MRD ID

NP0303335

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3r,4s,5s)-3,4-dihydroxy-1,5-bis({[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid

Description

(1R,3R,4S,5S)-3,4-dihydroxy-1,5-bis({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid belongs to the class of organic compounds known as quinic acids and derivatives. Quinic acids and derivatives are compounds containing a quinic acid moiety (or a derivative thereof), which is a cyclitol made up of a cyclohexane ring that bears four hydroxyl groups at positions 1,3.4, And 5, as well as a carboxylic acid at position 1. (1r,3r,4s,5s)-3,4-dihydroxy-1,5-bis({[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid is found in Urochloa ruziziensis. Based on a literature review very few articles have been published on (1R,3R,4S,5S)-3,4-dihydroxy-1,5-bis({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309102219362D          

 39 41  0  0  1  0            999 V2000
   -3.9762   -1.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2617   -1.8349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2617   -2.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5472   -3.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5472   -3.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8327   -4.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8327   -5.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1183   -5.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1183   -6.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4038   -5.1349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3107   -5.5474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0251   -5.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7396   -5.5474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0218   -4.7722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4915   -4.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6790   -4.2835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736   -3.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2433   -2.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5255   -1.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9952   -1.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2774   -0.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0898   -0.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720    0.3680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6201   -1.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4326   -0.8959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -1.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3380   -1.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5521   -5.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0824   -5.0587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8342   -6.4659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7396   -6.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0251   -6.7849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0251   -7.6099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3107   -6.3724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4038   -6.7849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2617   -4.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9762   -3.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9762   -3.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6906   -2.6599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 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  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  2  0  0  0  0
 19 27  1  0  0  0  0
 13 28  1  1  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 13 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 11 34  1  0  0  0  0
 34 35  1  6  0  0  0
  5 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
  3 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END


  Mrv1652309102219362D          

 39 41  0  0  1  0            999 V2000
   -3.9762   -1.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2617   -1.8349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2617   -2.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5472   -3.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5472   -3.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8327   -4.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8327   -5.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1183   -5.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1183   -6.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4038   -5.1349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3107   -5.5474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0251   -5.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7396   -5.5474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0218   -4.7722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4915   -4.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6790   -4.2835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736   -3.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2433   -2.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5255   -1.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9952   -1.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2774   -0.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0898   -0.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720    0.3680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6201   -1.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4326   -0.8959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -1.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3380   -1.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5521   -5.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0824   -5.0587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8342   -6.4659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7396   -6.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0251   -6.7849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0251   -7.6099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3107   -6.3724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4038   -6.7849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2617   -4.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9762   -3.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9762   -3.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6906   -2.6599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 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  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  2  0  0  0  0
 19 27  1  0  0  0  0
 13 28  1  1  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 13 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 11 34  1  0  0  0  0
 34 35  1  6  0  0  0
  5 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
  3 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0303335

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\C(=O)O[C@H]2C[C@@](C[C@@H](O)[C@@H]2O)(OC(=O)\C=C\C2=CC=C(O)C(OC)=C2)C(O)=O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H28O12/c1-36-20-11-15(3-7-17(20)28)5-9-23(31)38-22-14-27(26(34)35,13-19(30)25(22)33)39-24(32)10-6-16-4-8-18(29)21(12-16)37-2/h3-12,19,22,25,28-30,33H,13-14H2,1-2H3,(H,34,35)/b9-5+,10-6+/t19-,22+,25+,27-/m1/s1

> <INCHI_KEY>
YSOVEZGZSWEECD-HPLVVNQYSA-N

> <FORMULA>
C27H28O12

> <MOLECULAR_WEIGHT>
544.509

> <EXACT_MASS>
544.158076342

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
54.73293478061474

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R,4S,5S)-3,4-dihydroxy-1,5-bis({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid

> <JCHEM_LOGP>
2.450018428666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.566612205114492

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1777809585146306

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2325629248174694

> <JCHEM_POLAR_SURFACE_AREA>
189.27999999999997

> <JCHEM_REFRACTIVITY>
135.72879999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,4S,5S)-3,4-dihydroxy-1,5-bis({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      -7.422  -2.655   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.088  -3.425   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -6.088  -4.965   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.755  -5.735   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.755  -7.275   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.421  -8.045   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.421  -9.585   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.087 -10.355   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.087 -11.895   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -0.754  -9.585   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.580 -10.355   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.914  -9.585   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.247 -10.355   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.774  -8.908   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.784  -7.728   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.267  -7.996   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.311  -6.281   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.321  -5.102   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.848  -3.654   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.858  -2.475   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.384  -1.028   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.901  -0.760   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.428   0.687   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.891  -1.940   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.408  -1.672   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.397  -2.852   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.364  -3.387   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.764 -10.623   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.754  -9.443   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.291 -12.070   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.247 -11.895   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.914 -12.665   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.914 -14.205   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.580 -11.895   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.754 -12.665   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -6.088  -8.045   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.422  -7.275   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.422  -5.735   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -8.756  -4.965   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   38                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   36                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   34                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   28   31                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   27                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   19                                                       
CONECT   28   13   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   13   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   11   35                                                  
CONECT   35   34                                                            
CONECT   36    5   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37    3   39                                                  
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   82    0
END

View in JSmol

Synonyms

Value	Source
(1R,3R,4S,5S)-3,4-Dihydroxy-1,5-bis({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylate	Generator

Chemical Formula

C₂₇H₂₈O₁₂

Average Mass

544.5090 Da

Monoisotopic Mass

544.15808 Da

IUPAC Name

(1R,3R,4S,5S)-3,4-dihydroxy-1,5-bis({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid

Traditional Name

(1R,3R,4S,5S)-3,4-dihydroxy-1,5-bis({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(=O)O[C@H]2C[C@@](C[C@@H](O)[C@@H]2O)(OC(=O)\C=C\C2=CC=C(O)C(OC)=C2)C(O)=O)=CC=C1O

InChI Identifier

InChI=1S/C27H28O12/c1-36-20-11-15(3-7-17(20)28)5-9-23(31)38-22-14-27(26(34)35,13-19(30)25(22)33)39-24(32)10-6-16-4-8-18(29)21(12-16)37-2/h3-12,19,22,25,28-30,33H,13-14H2,1-2H3,(H,34,35)/b9-5+,10-6+/t19-,22+,25+,27-/m1/s1

InChI Key

YSOVEZGZSWEECD-HPLVVNQYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Urochloa ruziziensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinic acids and derivatives. Quinic acids and derivatives are compounds containing a quinic acid moiety (or a derivative thereof), which is a cyclitol made up of a cyclohexane ring that bears four hydroxyl groups at positions 1,3.4, And 5, as well as a carboxylic acid at position 1.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Quinic acids and derivatives

Alternative Parents

Substituents

Quinic acid
Hydroxycinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid ester
Cinnamic acid or derivatives
Methoxyphenol
Tricarboxylic acid or derivatives
Phenoxy compound
Phenol ether
Anisole
Styrene
Methoxybenzene
Cyclohexanol
Alkyl aryl ether
Phenol
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
1,2-diol
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Ether
Organic oxide
Carbonyl group
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	2.45	ChemAxon
pKa (Strongest Acidic)	3.18	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	189.28 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	135.73 m³·mol⁻¹	ChemAxon
Polarizability	54.73 Å³	ChemAxon
Number of Rings	3	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

163189560

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3r,4s,5s)-3,4-dihydroxy-1,5-bis({[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid (NP0303335)

MOL for NP0303335 ((1r,3r,4s,5s)-3,4-dihydroxy-1,5-bis({[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid)

3D MOL for NP0303335 ((1r,3r,4s,5s)-3,4-dihydroxy-1,5-bis({[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid)

3D SDF for NP0303335 ((1r,3r,4s,5s)-3,4-dihydroxy-1,5-bis({[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid)

3D-SDF for NP0303335 ((1r,3r,4s,5s)-3,4-dihydroxy-1,5-bis({[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid)

PDB for NP0303335 ((1r,3r,4s,5s)-3,4-dihydroxy-1,5-bis({[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid)

3D PDB for NP0303335 ((1r,3r,4s,5s)-3,4-dihydroxy-1,5-bis({[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid)

SMILES for NP0303335 ((1r,3r,4s,5s)-3,4-dihydroxy-1,5-bis({[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid)

INCHI for NP0303335 ((1r,3r,4s,5s)-3,4-dihydroxy-1,5-bis({[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid)

Structure for NP0303335 ((1r,3r,4s,5s)-3,4-dihydroxy-1,5-bis({[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid)

3D Structure for NP0303335 ((1r,3r,4s,5s)-3,4-dihydroxy-1,5-bis({[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid)