NP-MRD: Showing NP-Card for (2r)-2-(4-{[(1r)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-3-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,4-dihydronaphthalene-2-carbonyloxy)-3-(3,4-dihydroxyphenyl)propanoic acid (NP0252828)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2022-09-07 16:28:53 UTC

Updated at

2022-09-07 16:28:53 UTC

NP-MRD ID

NP0252828

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r)-2-(4-{[(1r)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-3-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,4-dihydronaphthalene-2-carbonyloxy)-3-(3,4-dihydroxyphenyl)propanoic acid

Description

CHEMBL3113339 belongs to the class of organic compounds known as phenylnaphthalenes. Phenylnaphthalenes are compounds containing a phenylnaphthalene skeleton, which consists of a naphthalene bound to a phenyl group. (2r)-2-(4-{[(1r)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-3-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,4-dihydronaphthalene-2-carbonyloxy)-3-(3,4-dihydroxyphenyl)propanoic acid is found in Plectranthus amboinicus. Based on a literature review very few articles have been published on CHEMBL3113339.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072218282D          

 52 56  0  0  1  0            999 V2000
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   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    3.3000    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
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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 O   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
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -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
  4  3  1  1  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
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  6 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  2 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
 24 26  2  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 31 30  1  6  0  0  0
 31 32  1  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
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 33 40  1  0  0  0  0
 31 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 27 44  1  0  0  0  0
 17 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 45 52  1  0  0  0  0
M  END

     RDKit          3D

 82 86  0  0  0  0  0  0  0  0999 V2000
    3.4314    2.3516   -0.5303 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6778    1.5082    0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8783    1.3632    1.4037 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8150    2.0842    2.1704 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8094    1.0940    2.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5427    0.3632    1.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0759   -0.8296    1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7789   -1.5191    0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9606   -1.0145   -0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6375   -1.7183   -1.2821 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4123    0.1858    0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6081    0.6732   -0.3155 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7185    0.8655    1.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1185    2.7499    3.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6717    3.4732    4.1462 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7286    2.6017    3.4304 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6674    0.7652   -0.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660    0.9389   -2.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5254    0.2954   -2.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4800    0.3598   -4.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4539   -0.3508   -4.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3862   -1.1609   -4.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3266   -1.8766   -5.0157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3476   -1.2274   -2.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2420   -2.0122   -2.1800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3979   -0.5003   -2.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4943   -0.5240   -0.7038 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6553    0.3776   -0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4830    1.3911    0.3715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9155    0.1108   -0.8163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0421    0.9273   -0.5220 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9664    0.0735    0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2040    0.7347    0.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2367    1.4685    1.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4200    2.0722    2.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5853    1.9863    1.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7698    2.5936    1.8902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5319    1.2418    0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6889    1.1411   -0.4042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3429    0.6271   -0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7514    1.3348   -1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3599    0.9182   -2.8748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8484    2.1703   -1.7302 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7327   -0.0921    0.0188 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4031   -1.3405    0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3228   -1.6863    1.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9066   -2.8377    2.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6055   -3.7110    1.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1803   -4.8693    1.9976 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6836   -3.3611    0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3587   -4.1723   -0.7575 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0866   -2.1890   -0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3482    2.8504    1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2590    0.4329    3.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5193    1.6730    3.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701   -1.2362    1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -2.4430   -0.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4970   -1.4035   -1.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9428    1.5514    0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0823    1.7996    1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3467    2.0242    4.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2979    1.5794   -2.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1942    0.9832   -4.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5004   -0.3109   -5.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9982   -2.4608   -4.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9757   -2.5802   -2.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8104   -1.5208   -0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7645    1.7944    0.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4438   -0.2872    1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2235   -0.8854   -0.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3612    1.5941    2.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4775    2.6644    3.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8003    3.1436    2.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7179    0.6098   -1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4058    0.0626   -0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2246    2.5823   -2.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4190    0.4904    0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7757   -1.0078    2.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8286   -3.0790    3.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6748   -5.4756    1.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8238   -5.0222   -0.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1835   -1.9720   -1.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
 43 41  1  0
 41 42  2  0
 41 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  2  0
 31 30  1  0
 30 28  1  0
 28 29  2  0
 28 27  1  0
 27 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  2  0
 44 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 17  2  1  0
  2  1  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
  4 14  1  0
 14 16  1  0
 14 15  2  0
 40 33  1  0
 26 27  1  0
 13  6  1  0
 52 45  1  0
 26 19  1  0
 43 76  1  0
 31 68  1  1
 32 69  1  0
 32 70  1  0
 34 71  1  0
 35 72  1  0
 37 73  1  0
 39 74  1  0
 40 75  1  0
 27 67  1  1
 44 77  1  1
 46 78  1  0
 47 79  1  0
 49 80  1  0
 51 81  1  0
 52 82  1  0
 18 62  1  0
 20 63  1  0
 21 64  1  0
 23 65  1  0
 25 66  1  0
  4 53  1  6
  5 54  1  0
  5 55  1  0
  7 56  1  0
  8 57  1  0
 10 58  1  0
 12 59  1  0
 13 60  1  0
 16 61  1  0
M  END


  Mrv1652309072218282D          

 52 56  0  0  1  0            999 V2000
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   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    3.3000    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
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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 O   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
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -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
  4  3  1  1  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
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  6 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  2 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
 24 26  2  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 31 30  1  6  0  0  0
 31 32  1  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
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 33 40  1  0  0  0  0
 31 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 27 44  1  0  0  0  0
 17 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 45 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0252828

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)[C@@H](CC1=CC=C(O)C(O)=C1)OC(=O)C1C(C2=CC=C(O)C(O)=C2)C(=CC2=CC=C(O)C(O)=C12)C(=O)O[C@H](CC1=CC=C(O)C(O)=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H30O16/c37-20-5-1-15(9-24(20)41)11-27(33(45)46)51-35(49)19-13-17-4-8-23(40)32(44)30(17)31(29(19)18-3-7-22(39)26(43)14-18)36(50)52-28(34(47)48)12-16-2-6-21(38)25(42)10-16/h1-10,13-14,27-29,31,37-44H,11-12H2,(H,45,46)(H,47,48)/t27-,28-,29?,31?/m1/s1

> <INCHI_KEY>
CLZDRNKNWXDFQT-UNTSIKIQSA-N

> <FORMULA>
C36H30O16

> <MOLECULAR_WEIGHT>
718.62

> <EXACT_MASS>
718.153384886

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
67.5832549462674

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-(4-{[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-3-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,4-dihydronaphthalene-2-carbonyloxy)-3-(3,4-dihydroxyphenyl)propanoic acid

> <JCHEM_LOGP>
4.727646527

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2880446566728243

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.685616344344117

> <JCHEM_PKA_STRONGEST_BASIC>
-6.289457817631896

> <JCHEM_POLAR_SURFACE_AREA>
289.03999999999996

> <JCHEM_REFRACTIVITY>
177.31990000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(4-{[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-3-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,4-dihydronaphthalene-2-carbonyloxy)-3-(3,4-dihydroxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -6.668   6.930   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.001   8.470   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   14                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    6                                                       
CONECT   14    4   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    2   18   44                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   26                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   19   27                                                  
CONECT   27   26   28   44                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   41                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   40                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   33                                                       
CONECT   41   31   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   27   17   45                                                  
CONECT   45   44   46   52                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   45                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₃₀O₁₆

Average Mass

718.6200 Da

Monoisotopic Mass

718.15338 Da

IUPAC Name

(2R)-2-(4-{[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-3-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,4-dihydronaphthalene-2-carbonyloxy)-3-(3,4-dihydroxyphenyl)propanoic acid

Traditional Name

(2R)-2-(4-{[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-3-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,4-dihydronaphthalene-2-carbonyloxy)-3-(3,4-dihydroxyphenyl)propanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)[C@@H](CC1=CC=C(O)C(O)=C1)OC(=O)C1C(C2=CC=C(O)C(O)=C2)C(=CC2=CC=C(O)C(O)=C12)C(=O)O[C@H](CC1=CC=C(O)C(O)=C1)C(O)=O

InChI Identifier

InChI=1S/C36H30O16/c37-20-5-1-15(9-24(20)41)11-27(33(45)46)51-35(49)19-13-17-4-8-23(40)32(44)30(17)31(29(19)18-3-7-22(39)26(43)14-18)36(50)52-28(34(47)48)12-16-2-6-21(38)25(42)10-16/h1-10,13-14,27-29,31,37-44H,11-12H2,(H,45,46)(H,47,48)/t27-,28-,29?,31?/m1/s1

InChI Key

CLZDRNKNWXDFQT-UNTSIKIQSA-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
Coleus amboinicus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylnaphthalenes. Phenylnaphthalenes are compounds containing a phenylnaphthalene skeleton, which consists of a naphthalene bound to a phenyl group.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenylnaphthalene
2-naphthalenecarboxylic acid
1-naphthalenecarboxylic acid or derivatives
2-naphthalenecarboxylic acid or derivatives
Tetracarboxylic acid or derivatives
3-phenylpropanoic-acid
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	4.73	ChemAxon
pKa (Strongest Acidic)	2.69	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	289.04 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	177.32 m³·mol⁻¹	ChemAxon
Polarizability	67.58 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

31140551

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76324956

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r)-2-(4-{[(1r)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-3-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,4-dihydronaphthalene-2-carbonyloxy)-3-(3,4-dihydroxyphenyl)propanoic acid (NP0252828)

MOL for NP0252828 ((2r)-2-(4-{[(1r)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-3-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,4-dihydronaphthalene-2-carbonyloxy)-3-(3,4-dihydroxyphenyl)propanoic acid)

3D MOL for NP0252828 ((2r)-2-(4-{[(1r)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-3-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,4-dihydronaphthalene-2-carbonyloxy)-3-(3,4-dihydroxyphenyl)propanoic acid)

3D SDF for NP0252828 ((2r)-2-(4-{[(1r)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-3-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,4-dihydronaphthalene-2-carbonyloxy)-3-(3,4-dihydroxyphenyl)propanoic acid)

3D-SDF for NP0252828 ((2r)-2-(4-{[(1r)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-3-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,4-dihydronaphthalene-2-carbonyloxy)-3-(3,4-dihydroxyphenyl)propanoic acid)

PDB for NP0252828 ((2r)-2-(4-{[(1r)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-3-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,4-dihydronaphthalene-2-carbonyloxy)-3-(3,4-dihydroxyphenyl)propanoic acid)

3D PDB for NP0252828 ((2r)-2-(4-{[(1r)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-3-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,4-dihydronaphthalene-2-carbonyloxy)-3-(3,4-dihydroxyphenyl)propanoic acid)

SMILES for NP0252828 ((2r)-2-(4-{[(1r)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-3-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,4-dihydronaphthalene-2-carbonyloxy)-3-(3,4-dihydroxyphenyl)propanoic acid)

INCHI for NP0252828 ((2r)-2-(4-{[(1r)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-3-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,4-dihydronaphthalene-2-carbonyloxy)-3-(3,4-dihydroxyphenyl)propanoic acid)

Structure for NP0252828 ((2r)-2-(4-{[(1r)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-3-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,4-dihydronaphthalene-2-carbonyloxy)-3-(3,4-dihydroxyphenyl)propanoic acid)

3D Structure for NP0252828 ((2r)-2-(4-{[(1r)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl}-3-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,4-dihydronaphthalene-2-carbonyloxy)-3-(3,4-dihydroxyphenyl)propanoic acid)