NP-MRD: Showing NP-Card for methyl 1,3-bis({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4,5-dihydroxycyclohexane-1-carboxylate (NP0259831)

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Record Information

Version

2.0

Created at

2022-09-08 01:49:53 UTC

Updated at

2022-09-08 01:49:54 UTC

NP-MRD ID

NP0259831

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 1,3-bis({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4,5-dihydroxycyclohexane-1-carboxylate

Description

Methyl 1,3-bis({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4,5-dihydroxycyclohexane-1-carboxylate 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. methyl 1,3-bis({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4,5-dihydroxycyclohexane-1-carboxylate is found in Evolvulus alsinoides. Methyl 1,3-bis({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4,5-dihydroxycyclohexane-1-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171517102D          

 38 40  0  0  0  0            999 V2000
    2.3915   -1.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612   -2.1123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559   -3.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131   -3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986   -3.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986   -4.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842   -5.1695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131   -5.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131   -5.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276   -4.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276   -3.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0421   -5.1695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7565   -4.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4710   -5.1695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7565   -3.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4710   -3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4710   -2.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7565   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7565   -1.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4710   -1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4710   -0.2195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1855   -1.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8999   -1.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1855   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0828   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2703   -3.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118   -3.8060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2600   -2.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724   -2.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6027   -1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4152   -2.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9455   -1.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6633   -0.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1936   -0.0141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8509   -0.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5687    0.2724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3206   -1.1348    0.0000 C   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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 14  1  4  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
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 18 25  1  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 29 27  1  4  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 31 38  1  0  0  0  0
M  END

     RDKit          3D

 64 66  0  0  0  0  0  0  0  0999 V2000
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   -3.0936    0.7109    0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9391    1.9377    0.5582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4538    0.1913    0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4572    1.0084    0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8591    0.6322    0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8402    1.5788    0.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1709    1.2421    0.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5974   -0.0542    0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9334   -0.3451    0.7165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6520   -1.0120    0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0302   -2.3224    0.2034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2931   -0.6512    0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4532    1.3889   -0.9838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3926    0.6738   -2.3165 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.5154    0.9179    0.6870 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1414    0.6629    0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9861    1.9413    0.9447 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0250   -0.0531    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777   -0.8429   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2831    1.8715    3.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2941    2.6901    3.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0876    1.0471    4.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2111    2.0726    0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5572    2.5924    1.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9516    1.9852    1.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.9880   -2.5879    0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5822   -1.4311    0.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3326    2.0542   -1.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7887   -2.1230   -2.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3243   -1.6012   -0.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5 19  1  0
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 14 16  1  0
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 16 18  2  0
 38  5  1  0
 37 30  1  0
 18 11  1  0
  1 39  1  0
  1 40  1  0
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 19 49  1  0
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 37 62  1  0
  9 42  1  0
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 12 44  1  0
 13 45  1  0
 15 46  1  0
 17 47  1  0
 18 48  1  0
M  END


  Mrv1533004171517102D          

 38 40  0  0  0  0            999 V2000
    2.3915   -1.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612   -2.1123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559   -3.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8986   -3.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6131   -5.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131   -5.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3276   -3.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 31 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0259831

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1(CC(O)C(O)C(C1)OC(=O)C=CC1=CC=C(O)C(O)=C1)OC(=O)C=CC1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H26O12/c1-36-25(35)26(38-23(33)9-5-15-3-7-17(28)19(30)11-15)12-20(31)24(34)21(13-26)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h2-11,20-21,24,27-31,34H,12-13H2,1H3

> <INCHI_KEY>
JUHOZYRSRTUDPA-UHFFFAOYSA-N

> <FORMULA>
C26H26O12

> <MOLECULAR_WEIGHT>
530.482

> <EXACT_MASS>
530.142426277

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
51.48776107907404

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 1,3-bis({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4,5-dihydroxycyclohexane-1-carboxylate

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
2.3041243726666663

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.509193028523706

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.907527442370698

> <JCHEM_PKA_STRONGEST_BASIC>
-3.23256736343276

> <JCHEM_POLAR_SURFACE_AREA>
200.27999999999997

> <JCHEM_REFRACTIVITY>
131.53329999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 1,3-bis({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4,5-dihydroxycyclohexane-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       4.464  -2.763   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.474  -3.943   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.518  -5.657   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.011  -6.570   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.677  -7.340   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.677  -8.880   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.344  -9.650   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.011  -9.650   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.011 -11.190   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.345  -8.880   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.345  -7.340   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.679  -9.650   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.012  -8.880   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.346  -9.650   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.012  -7.340   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.346  -6.570   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.346  -5.030   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.012  -4.260   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.012  -2.720   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.346  -1.950   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.346  -0.410   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       9.680  -2.720   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      11.013  -1.950   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.680  -4.260   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.021  -5.390   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.505  -5.657   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.022  -7.105   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.485  -4.478   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.002  -4.745   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.992  -3.565   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.508  -3.833   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.498  -2.653   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.972  -1.206   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -5.961  -0.026   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -3.455  -0.939   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.928   0.509   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.465  -2.118   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   12   26                                             
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11    5                                                       
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   25                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   18                                                       
CONECT   26    5   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   38                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   31                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   80    0
END

View in JSmol

Synonyms

Value	Source
Methyl 1,3-bis({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4,5-dihydroxycyclohexane-1-carboxylic acid	Generator

Chemical Formula

C₂₆H₂₆O₁₂

Average Mass

530.4820 Da

Monoisotopic Mass

530.14243 Da

IUPAC Name

methyl 1,3-bis({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4,5-dihydroxycyclohexane-1-carboxylate

Traditional Name

methyl 1,3-bis({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4,5-dihydroxycyclohexane-1-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1(CC(O)C(O)C(C1)OC(=O)C=CC1=CC=C(O)C(O)=C1)OC(=O)C=CC1=CC=C(O)C(O)=C1

InChI Identifier

InChI=1S/C26H26O12/c1-36-25(35)26(38-23(33)9-5-15-3-7-17(28)19(30)11-15)12-20(31)24(34)21(13-26)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h2-11,20-21,24,27-31,34H,12-13H2,1H3

InChI Key

JUHOZYRSRTUDPA-UHFFFAOYSA-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
Evolvulus alsinoides	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
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Tricarboxylic acid or derivatives
Catechol
Styrene
Phenol
Fatty acid ester
Cyclohexanol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Fatty acyl
Monocyclic benzene moiety
Methyl ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
1,2-diol
Carboxylic acid ester
Carboxylic acid derivative
Carbonyl group
Organic oxide
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	2.08	ALOGPS
logP	2.3	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	8.91	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	200.28 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	131.53 m³·mol⁻¹	ChemAxon
Polarizability	51.49 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

73310960

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 1,3-bis({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4,5-dihydroxycyclohexane-1-carboxylate (NP0259831)

MOL for NP0259831 (methyl 1,3-bis({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4,5-dihydroxycyclohexane-1-carboxylate)

3D MOL for NP0259831 (methyl 1,3-bis({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4,5-dihydroxycyclohexane-1-carboxylate)

3D SDF for NP0259831 (methyl 1,3-bis({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4,5-dihydroxycyclohexane-1-carboxylate)

3D-SDF for NP0259831 (methyl 1,3-bis({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4,5-dihydroxycyclohexane-1-carboxylate)

PDB for NP0259831 (methyl 1,3-bis({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4,5-dihydroxycyclohexane-1-carboxylate)

3D PDB for NP0259831 (methyl 1,3-bis({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4,5-dihydroxycyclohexane-1-carboxylate)

SMILES for NP0259831 (methyl 1,3-bis({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4,5-dihydroxycyclohexane-1-carboxylate)

INCHI for NP0259831 (methyl 1,3-bis({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4,5-dihydroxycyclohexane-1-carboxylate)

Structure for NP0259831 (methyl 1,3-bis({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4,5-dihydroxycyclohexane-1-carboxylate)

3D Structure for NP0259831 (methyl 1,3-bis({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-4,5-dihydroxycyclohexane-1-carboxylate)