NP-MRD: Showing NP-Card for (1s,3r,4r,5r)-3,4-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,5-bis({[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid (NP0144614)

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Record Information

Version

2.0

Created at

2022-09-01 23:37:43 UTC

Updated at

2022-09-01 23:37:43 UTC

NP-MRD ID

NP0144614

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

CHEMBL510852, also known as 45-DCCQ, belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. (1s,3r,4r,5r)-3,4-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,5-bis({[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid is found in Ipomoea pes-caprae. Based on a literature review very few articles have been published on CHEMBL510852.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022201372D          

 59 63  0  0  1  0            999 V2000
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0454    3.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7633    2.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2936    1.7495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9508    2.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6686    1.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1438    1.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4260    0.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2385    0.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7688    1.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5812    0.8899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4866    1.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7633    4.2185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.4302   -1.2375    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
  2 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 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
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 21 27  1  0  0  0  0
 15 28  1  1  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 15 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
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 57 58  1  0  0  0  0
 57 59  2  0  0  0  0
 52 59  1  0  0  0  0
M  END

     RDKit          3D

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 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 55 57  1  0
 57 58  1  0
 57 59  2  0
 46 32  1  0
 32 31  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  2  0
 15 16  1  6
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 31 15  1  0
 45 38  1  0
 27 21  1  0
 11  5  1  0
 59 52  1  0
 30 77  1  0
 14 68  1  0
 14 69  1  0
 13 67  1  6
  3 60  1  0
  4 61  1  0
  6 62  1  0
  7 63  1  0
  9 64  1  0
 10 65  1  0
 11 66  1  0
 46 88  1  1
 50 89  1  0
 51 90  1  0
 53 91  1  0
 54 92  1  0
 56 93  1  0
 58 94  1  0
 59 95  1  0
 32 80  1  6
 31 78  1  0
 31 79  1  0
 36 81  1  0
 37 82  1  0
 39 83  1  0
 40 84  1  0
 42 85  1  0
 44 86  1  0
 45 87  1  0
 19 70  1  0
 20 71  1  0
 22 72  1  0
 23 73  1  0
 25 74  1  0
 26 75  1  0
 27 76  1  0
M  END


  Mrv1652309022201372D          

 59 63  0  0  1  0            999 V2000
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0454    3.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7633    2.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2936    1.7495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9508    2.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6686    1.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1438    1.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4260    0.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2385    0.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7688    1.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5812    0.8899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4866    1.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6741    1.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5757    4.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7633    4.2185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1060    4.7072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
  2 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 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
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 21 27  1  0  0  0  0
 15 28  1  1  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 15 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 38 45  1  0  0  0  0
 32 46  1  0  0  0  0
 13 46  1  0  0  0  0
 46 47  1  6  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  2  0  0  0  0
 52 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0144614

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)[C@@]1(C[C@@H](OC(=O)\C=C\C2=CC=C(O)C=C2)[C@@H](OC(=O)\C=C\C2=CC=C(O)C(O)=C2)[C@@H](C1)OC(=O)\C=C\C1=CC=C(O)C(O)=C1)OC(=O)\C=C\C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C43H36O16/c44-29-11-1-25(2-12-29)7-17-37(50)56-35-23-43(42(54)55,59-40(53)20-8-26-3-13-30(45)14-4-26)24-36(57-38(51)18-9-27-5-15-31(46)33(48)21-27)41(35)58-39(52)19-10-28-6-16-32(47)34(49)22-28/h1-22,35-36,41,44-49H,23-24H2,(H,54,55)/b17-7+,18-9+,19-10+,20-8+/t35-,36-,41-,43+/m1/s1

> <INCHI_KEY>
NJWGGBNAFGSYNN-XBSZYNOPSA-N

> <FORMULA>
C43H36O16

> <MOLECULAR_WEIGHT>
808.745

> <EXACT_MASS>
808.200335079

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
79.7947349622727

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.84

> <JCHEM_LOGP>
7.618881109333332

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.691242617289603

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3081105655975906

> <JCHEM_PKA_STRONGEST_BASIC>
-5.9547320647866195

> <JCHEM_POLAR_SURFACE_AREA>
263.87999999999994

> <JCHEM_REFRACTIVITY>
209.86139999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.28e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.818   5.893   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.291   4.445   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.281   3.266   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.775   4.178   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.248   2.731   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.269   2.463   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.795   1.016   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.312   0.749   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.302   1.929   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.818   1.661   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.775   3.376   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.258   3.643   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.808   7.607   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.291   7.875   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.798   8.787   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       9.336   6.930   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.002   9.240   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.003  13.090   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.337  13.860   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.670  13.090   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      16.004  13.860   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      14.670  11.550   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      16.004  10.780   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      16.004  -3.080   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10    5                                                       
CONECT   12    2   13                                                       
CONECT   13   12   14   46                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   28   31                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   21                                                       
CONECT   28   15   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   15   32                                                       
CONECT   32   31   33   46                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   45                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   38                                                       
CONECT   46   32   13   47                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   59                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   52                                                       
MASTER        0    0    0    0    0    0    0    0   59    0  126    0
END

View in JSmol

Synonyms

Value	Source
45-DCCQ	MeSH
4,5-Di-O-caffeoyl-1,3-di-O-coumaroylquinic acid	MeSH

Chemical Formula

C₄₃H₃₆O₁₆

Average Mass

808.7450 Da

Monoisotopic Mass

808.20034 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OC(=O)[C@@]1(C[C@@H](OC(=O)\C=C\C2=CC=C(O)C=C2)[C@@H](OC(=O)\C=C\C2=CC=C(O)C(O)=C2)[C@@H](C1)OC(=O)\C=C\C1=CC=C(O)C(O)=C1)OC(=O)\C=C\C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C43H36O16/c44-29-11-1-25(2-12-29)7-17-37(50)56-35-23-43(42(54)55,59-40(53)20-8-26-3-13-30(45)14-4-26)24-36(57-38(51)18-9-27-5-15-31(46)33(48)21-27)41(35)58-39(52)19-10-28-6-16-32(47)34(49)22-28/h1-22,35-36,41,44-49H,23-24H2,(H,54,55)/b17-7+,18-9+,19-10+,20-8+/t35-,36-,41-,43+/m1/s1

InChI Key

NJWGGBNAFGSYNN-XBSZYNOPSA-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
Ipomoea pes-caprae	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
Coumaric acid ester
Quinic acid
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Catechol
Styrene
Phenol
Fatty acid ester
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Fatty acyl
Monocyclic benzene moiety
Cyclitol or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Carboxylic acid
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Carbonyl group
Organooxygen compound
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	4.84	ALOGPS
logP	7.62	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	3.31	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	263.88 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	209.86 m³·mol⁻¹	ChemAxon
Polarizability	79.79 Å³	ChemAxon
Number of Rings	5	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

9938980

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11764287

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,3r,4r,5r)-3,4-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,5-bis({[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid (NP0144614)

MOL for NP0144614 ((1s,3r,4r,5r)-3,4-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,5-bis({[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid)

3D MOL for NP0144614 ((1s,3r,4r,5r)-3,4-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,5-bis({[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid)

3D SDF for NP0144614 ((1s,3r,4r,5r)-3,4-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,5-bis({[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid)

3D-SDF for NP0144614 ((1s,3r,4r,5r)-3,4-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,5-bis({[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid)

PDB for NP0144614 ((1s,3r,4r,5r)-3,4-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,5-bis({[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid)

3D PDB for NP0144614 ((1s,3r,4r,5r)-3,4-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,5-bis({[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid)

SMILES for NP0144614 ((1s,3r,4r,5r)-3,4-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,5-bis({[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid)

INCHI for NP0144614 ((1s,3r,4r,5r)-3,4-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,5-bis({[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid)

Structure for NP0144614 ((1s,3r,4r,5r)-3,4-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,5-bis({[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid)

3D Structure for NP0144614 ((1s,3r,4r,5r)-3,4-bis({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,5-bis({[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid)