NP-MRD: Showing NP-Card for Melabathrin A (NP0056473)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-28 02:15:06 UTC

Updated at

2022-04-28 02:15:07 UTC

NP-MRD ID

NP0056473

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Melabathrin A

Description

(2S,3R)-2-(3,4-dihydroxyphenyl)-6-[(14S,15S,19R)-14-[(10R,11R)-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,13-dioxatricyclo[13.4.0.0²,⁷]Nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]Nonadeca-1,3,5(18),6,8,10-hexaen-19-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate belongs to the class of organic compounds known as complex tannins. These are tannins made of a catechin bound to a gallotannin or elagitannin. Melabathrin A is found in Melastoma malabathricum . Based on a literature review very few articles have been published on (2S,3R)-2-(3,4-dihydroxyphenyl)-6-[(14S,15S,19R)-14-[(10R,11R)-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,13-dioxatricyclo[13.4.0.0²,⁷]Nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]Nonadeca-1,3,5(18),6,8,10-hexaen-19-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282204152D          

 98109  0  0  1  0            999 V2000
    1.7349    3.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5467    3.4885    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0791    3.8824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3227    4.6740    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7833    5.2983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0982    6.1444    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7286    5.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5047    5.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1351    5.3599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6504    6.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0199    7.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1656    8.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9417    8.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5721    7.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4264    6.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3482    8.0759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0874    9.1402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5352    8.5805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8121    6.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396    7.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8190    7.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4615    6.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1855    8.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    7.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8259    8.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0798    9.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8866    9.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394    8.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405   10.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5270    9.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0191    8.3601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1248    7.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2974    6.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6850    5.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0999    6.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2725    6.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3399    7.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2740    7.9405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0575    7.0904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7123    5.4769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6777    6.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0318    7.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9766    5.1257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1458    4.8010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9165    4.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4926    5.0351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2928    3.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0710    3.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6973    3.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5454    2.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7672    2.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1409    2.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5825    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0305    1.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1945    1.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9202    2.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5610    3.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1874    2.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4608    2.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7942    1.9568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6307    2.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1086    2.5654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6735    0.9705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3303    0.7376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6152    1.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1717    2.0708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4755    3.6926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4558    2.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6440    2.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1111    3.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3901    3.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    3.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4810    4.7482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    2.9023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9798    2.1259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4470    1.4961    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3649    1.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7260    0.7197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1931    0.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188    0.2364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4722   -0.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0607   -1.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2183   -2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0302   -2.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5631   -1.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2840   -0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3749   -1.7560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3092   -3.0157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3145   -2.7226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7917    1.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3245    2.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1364    2.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4154    1.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8826    1.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0707    1.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1616    0.2801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2273    1.5397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9887    1.9357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 12 18  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  0  0  0  0
 26 30  1  0  0  0  0
 25 31  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 35 40  1  0  0  0  0
 33 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
  5 43  1  6  0  0  0
  4 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 47 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
  2 57  1  0  0  0  0
 57 58  2  0  0  0  0
 53 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 59 61  1  0  0  0  0
  3 61  1  1  0  0  0
 56 62  1  0  0  0  0
 55 63  1  0  0  0  0
 54 64  1  0  0  0  0
 51 65  1  0  0  0  0
 50 66  1  0  0  0  0
 49 67  1  0  0  0  0
  1 68  2  0  0  0  0
 68 69  1  0  0  0  0
 69 70  2  0  0  0  0
 70 71  1  0  0  0  0
 71 72  2  0  0  0  0
  1 72  1  0  0  0  0
 72 73  1  0  0  0  0
 70 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 69 77  1  0  0  0  0
 76 78  1  1  0  0  0
 78 79  1  0  0  0  0
 79 80  2  0  0  0  0
 79 81  1  0  0  0  0
 81 82  2  0  0  0  0
 82 83  1  0  0  0  0
 83 84  2  0  0  0  0
 84 85  1  0  0  0  0
 85 86  2  0  0  0  0
 81 86  1  0  0  0  0
 85 87  1  0  0  0  0
 84 88  1  0  0  0  0
 83 89  1  0  0  0  0
 75 90  1  6  0  0  0
 90 91  2  0  0  0  0
 91 92  1  0  0  0  0
 92 93  2  0  0  0  0
 93 94  1  0  0  0  0
 94 95  2  0  0  0  0
 90 95  1  0  0  0  0
 94 96  1  0  0  0  0
 93 97  1  0  0  0  0
 68 98  1  0  0  0  0
M  END

     RDKit          3D

142153  0  0  0  0  0  0  0  0999 V2000
   -5.8870   -1.9714   -4.2467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7682   -0.9585   -3.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6151   -0.2401   -3.5942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6241   -0.5944   -4.5413 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4805   -1.1497   -3.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7616   -0.0489   -3.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4047    0.9887   -3.9293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6697    2.0145   -3.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2770    2.0557   -2.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4830    3.1253   -1.6683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6164    1.0390   -1.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1708    1.1086    0.2002 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2466    1.2146    1.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9655    2.3873    1.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8768    3.2483    0.1065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8210    2.7408    2.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5561    3.8991    2.1670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9013    1.8849    3.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7238    2.1337    4.3584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1774    0.7342    3.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3008    0.3004    2.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6570   -0.9494    2.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790   -2.0450    2.7434 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076   -1.0888    0.8722 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8376    0.1046    0.6198 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5722    0.3127    1.9292 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0463    0.6749    1.7031 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7958    0.1639    2.6646 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3167   -0.6103    3.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1261   -0.2269    4.7926 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0827   -1.8396    3.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2914   -2.5585    4.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9948   -3.7449    4.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1866   -4.4490    5.8718 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5102   -4.2127    3.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2263   -5.4120    3.5115 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3257   -3.5223    2.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8938   -4.0898    1.1731 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6068   -2.3190    2.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4980   -1.6924    0.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8459   -0.4136    0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7654   -0.0742   -0.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3558   -0.9345   -1.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2900   -0.5558   -3.1233 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9996   -2.2151   -1.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5725   -3.1259   -2.3969 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0741   -2.5736   -0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7062   -3.8715    0.2647 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2420    0.7025    1.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4533    1.1073    1.1353 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5790    1.3561    2.3950 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6306    2.3264    2.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3531    2.1311    1.6224 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7259    2.6242    0.3794 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1996    3.8718   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    4.4688    0.7555 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5913    4.4033   -1.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1724    5.6374   -1.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5209    6.1789   -2.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0972    7.4361   -3.3845 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3194    5.4574   -3.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6846    5.9838   -5.0854 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7405    4.2126   -3.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5371    3.4658   -4.2739 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3877    3.6739   -2.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9482    0.7542    3.0240 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5810    0.5915    4.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4657    1.1545    5.1554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496   -0.0440    4.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3058   -0.7373    6.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3249   -1.2849    6.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0307   -1.9869    8.0875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6444   -1.1620    6.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6551   -1.6948    7.2731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9450   -0.4591    5.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2524   -0.3066    4.9136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9492    0.0614    4.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3735   -0.0010   -1.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7456   -1.0270   -0.8961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8582    0.8546   -5.2538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2278    0.4849   -5.4430 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3531    0.1644   -6.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1585   -0.8067   -7.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2067   -1.0584   -8.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4553   -0.3409   -9.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5088   -0.5951  -10.9921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6254    0.6571   -9.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8713    1.3769  -10.0474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5834    0.8997   -7.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8590   -0.6871   -2.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9461   -1.5345   -2.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0222   -1.3399   -1.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1067   -2.1931   -1.6241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9952   -0.2297   -0.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0346    0.0684    0.0298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9350    0.6455   -0.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8625    1.7678   -0.0565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8643    0.4015   -1.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0798   -1.4918   -5.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8185   -1.9359   -3.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7111   -1.6251   -4.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3837    2.8321   -4.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7238    3.8499   -2.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3679    2.1264    0.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4114    4.0994    0.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1702    4.1330    2.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3170    2.9168    4.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5806   -0.1235   -0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8115   -0.8540    2.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2005    0.2943    0.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8914   -2.2204    5.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8358   -4.1450    6.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3708   -5.9254    4.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3979   -4.9396    1.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0787    0.9243   -1.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9784   -1.2337   -3.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3167   -4.0451   -2.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3896   -4.6052   -0.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9840    3.3439    2.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2408    2.2829    3.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5886    2.7960    2.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5408    6.2772   -1.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5216    8.0632   -2.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3886    6.8899   -5.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8567    2.5438   -3.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7409    2.6968   -1.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6878   -0.9131    6.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7602   -2.3832    8.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6270   -1.6628    7.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0449   -0.6607    5.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2713   -1.8024   -1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8634    1.4169   -5.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8205   -1.4523   -6.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8524   -1.8414   -9.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1075   -1.3192  -11.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9456    1.1580  -11.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9145    1.6958   -7.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9513   -2.4161   -3.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1712   -3.0308   -2.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8374   -0.5730    0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5870    2.0258    0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0073    1.0772   -1.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
 86 85  1  0
 85 84  2  0
 84 83  1  0
 83 82  2  0
 82 89  1  0
 89 87  2  0
 87 88  1  0
 82 81  1  0
 81 80  1  0
 80  7  1  0
  7  6  2  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  0
  2 90  1  0
 90 91  2  0
 91 92  1  0
 92 93  1  0
 92 94  2  0
 94 95  1  0
 94 96  1  0
 96 97  1  0
 96 98  2  0
  6 78  1  0
 78 79  1  0
 78 11  2  0
 11 12  1  0
 12 25  1  0
 25 24  1  0
 24 22  1  0
 22 23  2  0
 22 21  1  0
 21 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 77  1  0
 77 75  2  0
 75 76  1  0
 75 73  1  0
 73 74  1  0
 73 71  2  0
 71 72  1  0
 71 70  1  0
 70 69  2  0
 69 67  1  0
 67 68  2  0
 67 66  1  0
 66 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 39  2  0
 39 37  1  0
 37 38  1  0
 37 35  2  0
 35 36  1  0
 35 33  1  0
 33 34  1  0
 33 32  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 41 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  0
 59 61  2  0
 61 62  1  0
 61 63  1  0
 63 64  1  0
 63 65  2  0
 11  9  1  0
  9 10  1  0
  9  8  2  0
 87 85  1  0
  4 81  1  0
 98 90  1  0
 13 12  1  0
 69 77  1  0
 53 27  1  0
 65 57  1  0
  8  7  1  0
 26 25  1  0
 32 31  1  0
 47 40  2  0
 20 21  1  0
 86135  1  0
 84134  1  0
 83133  1  0
 89137  1  0
 88136  1  0
 81132  1  1
  5100  1  0
  5101  1  0
  4 99  1  6
 91138  1  0
 93139  1  0
 95140  1  0
 97141  1  0
 98142  1  0
 79131  1  0
 12104  1  6
 25108  1  6
 15105  1  0
 17106  1  0
 19107  1  0
 76130  1  0
 74129  1  0
 72128  1  0
 70127  1  0
 26109  1  1
 27110  1  6
 38114  1  0
 36113  1  0
 34112  1  0
 32111  1  0
 42115  1  0
 44116  1  0
 46117  1  0
 48118  1  0
 52119  1  0
 52120  1  0
 53121  1  1
 58122  1  0
 60123  1  0
 62124  1  0
 64125  1  0
 65126  1  0
 10103  1  0
  8102  1  0
M  END


  Mrv1652304282204152D          

 98109  0  0  1  0            999 V2000
    1.7349    3.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5467    3.4885    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0791    3.8824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3227    4.6740    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7833    5.2983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0982    6.1444    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7286    5.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5047    5.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1351    5.3599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6504    6.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0199    7.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1656    8.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9417    8.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5721    7.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4264    6.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3482    8.0759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0874    9.1402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5352    8.5805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8121    6.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396    7.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8190    7.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4615    6.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1855    8.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    7.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8259    8.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0798    9.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8866    9.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394    8.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405   10.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5270    9.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0191    8.3601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1248    7.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2974    6.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6850    5.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0999    6.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2725    6.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3399    7.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2740    7.9405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0575    7.0904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7123    5.4769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6777    6.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0318    7.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9766    5.1257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1458    4.8010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9165    4.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4926    5.0351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2928    3.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0710    3.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6973    3.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5454    2.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7672    2.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1409    2.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5825    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0305    1.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1945    1.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9202    2.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5610    3.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1874    2.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4608    2.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7942    1.9568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6307    2.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1086    2.5654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6735    0.9705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3303    0.7376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6152    1.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1717    2.0708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4755    3.6926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4558    2.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6440    2.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1111    3.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3901    3.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    3.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4810    4.7482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    2.9023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9798    2.1259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4470    1.4961    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3649    1.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7260    0.7197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1931    0.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188    0.2364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4722   -0.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0607   -1.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2183   -2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0302   -2.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5631   -1.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2840   -0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3749   -1.7560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3092   -3.0157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3145   -2.7226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7917    1.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3245    2.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1364    2.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4154    1.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8826    1.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0707    1.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1616    0.2801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2273    1.5397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9887    1.9357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 12 18  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  0  0  0  0
 26 30  1  0  0  0  0
 25 31  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 35 40  1  0  0  0  0
 33 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
  5 43  1  6  0  0  0
  4 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 47 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
  2 57  1  0  0  0  0
 57 58  2  0  0  0  0
 53 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 59 61  1  0  0  0  0
  3 61  1  1  0  0  0
 56 62  1  0  0  0  0
 55 63  1  0  0  0  0
 54 64  1  0  0  0  0
 51 65  1  0  0  0  0
 50 66  1  0  0  0  0
 49 67  1  0  0  0  0
  1 68  2  0  0  0  0
 68 69  1  0  0  0  0
 69 70  2  0  0  0  0
 70 71  1  0  0  0  0
 71 72  2  0  0  0  0
  1 72  1  0  0  0  0
 72 73  1  0  0  0  0
 70 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 69 77  1  0  0  0  0
 76 78  1  1  0  0  0
 78 79  1  0  0  0  0
 79 80  2  0  0  0  0
 79 81  1  0  0  0  0
 81 82  2  0  0  0  0
 82 83  1  0  0  0  0
 83 84  2  0  0  0  0
 84 85  1  0  0  0  0
 85 86  2  0  0  0  0
 81 86  1  0  0  0  0
 85 87  1  0  0  0  0
 84 88  1  0  0  0  0
 83 89  1  0  0  0  0
 75 90  1  6  0  0  0
 90 91  2  0  0  0  0
 91 92  1  0  0  0  0
 92 93  2  0  0  0  0
 93 94  1  0  0  0  0
 94 95  2  0  0  0  0
 90 95  1  0  0  0  0
 94 96  1  0  0  0  0
 93 97  1  0  0  0  0
 68 98  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0056473

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=C(C=C1O)[C@@H]1OC2=C(C[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=C([C@@H]1[C@@H]3OC(=O)C4=C1C(O)=C(O)C(O)=C4C1=C(O)C(O)=C(O)C=C1C(=O)O[C@@H]3[C@@H]1OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)OC[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C63H44O35/c64-21-2-1-14(3-22(21)65)54-32(94-58(86)15-4-24(67)43(75)25(68)5-15)11-17-31(93-54)12-23(66)37(42(17)74)40-39-41-38(51(83)53(85)52(39)84)36-20(10-30(73)47(79)50(36)82)62(90)98-57(56(40)97-63(41)91)55-33(95-59(87)16-6-26(69)44(76)27(70)7-16)13-92-60(88)18-8-28(71)45(77)48(80)34(18)35-19(61(89)96-55)9-29(72)46(78)49(35)81/h1-10,12,32-33,40,54-57,64-85H,11,13H2/t32-,33-,40+,54+,55-,56+,57-/m1/s1

> <INCHI_KEY>
MQLIUKFQMHHBOU-VMEGLFTOSA-N

> <FORMULA>
C63H44O35

> <MOLECULAR_WEIGHT>
1361.01

> <EXACT_MASS>
1360.166313117

> <JCHEM_ACCEPTOR_COUNT>
29

> <JCHEM_ATOM_COUNT>
142

> <JCHEM_AVERAGE_POLARIZABILITY>
124.89650698953199

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
22

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10R,11R)-10-[(14S,15S,19R)-19-[(2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-6-yl]-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0^{5,18}.0^{6,11}]nonadeca-1(18),2,4,6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-11-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
3.91

> <JCHEM_LOGP>
6.376192061999999

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.671934918545715

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.233053644748382

> <JCHEM_PKA_STRONGEST_BASIC>
-6.1733819448804015

> <JCHEM_POLAR_SURFACE_AREA>
612.0900000000003

> <JCHEM_REFRACTIVITY>
320.67379999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10R,11R)-10-[(14S,15S,19R)-19-[(2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-6-yl]-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0^{5,18}.0^{6,11}]nonadeca-1(18),2,4,6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-11-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       3.238   6.238   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.754   6.512   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.748   7.247   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.202   8.725   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.196   9.890   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.783  11.470   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.960  10.476   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.409  10.999   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.586  10.005   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.681  12.514   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.504  13.508   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.776  15.024   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.224  15.546   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.401  14.553   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.129  13.037   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      11.850  15.075   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       9.496  17.062   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       6.599  16.017   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.116  12.241   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.794  13.747   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.262  13.906   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.595  12.518   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.080  15.107   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.574  14.785   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.542  15.928   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.016  17.393   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.522  17.715   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.554  16.572   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.996  19.180   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.984  18.536   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.036  15.606   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.100  13.319   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.422  11.813   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.279  10.781   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.187  11.255   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.509  12.761   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.634  13.793   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.511  14.822   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -1.974  13.235   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -1.330  10.224   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       3.132  12.176   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.793  13.567   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       3.690   9.568   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       7.739   8.962   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       9.178   8.296   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      10.253   9.399   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       9.880   6.873   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      11.333   7.384   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.502   6.382   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      12.218   4.868   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      10.765   4.357   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       9.596   5.359   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.554   4.027   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       7.524   2.812   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       5.963   3.006   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       5.451   4.513   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       6.647   5.968   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       7.816   5.411   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       6.460   4.560   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       5.216   3.653   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       4.911   5.524   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       3.936   4.789   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       4.991   1.812   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       8.083   1.377   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      10.482   2.843   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      13.387   3.865   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      13.954   6.893   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0       2.718   4.789   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       1.202   4.516   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       0.207   5.691   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       0.728   7.140   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       2.244   7.414   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0       2.765   8.863   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      -1.308   5.418   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      -1.829   3.968   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      -0.834   2.793   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       0.681   3.066   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      -1.355   1.343   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0      -0.361   0.168   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0       1.155   0.441   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0      -0.881  -1.281   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0       0.113  -2.457   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      -0.408  -3.906   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      -1.923  -4.180   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      -2.918  -3.004   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      -2.397  -1.555   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0      -4.433  -3.278   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      -2.444  -5.629   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0       0.587  -5.082   0.000  0.00  0.00           O+0
HETATM   90  C   UNK     0      -3.344   3.695   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      -4.339   4.871   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      -5.855   4.597   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      -6.375   3.148   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      -5.381   1.972   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      -3.865   2.246   0.000  0.00  0.00           C+0
HETATM   96  O   UNK     0      -5.902   0.523   0.000  0.00  0.00           O+0
HETATM   97  O   UNK     0      -7.891   2.874   0.000  0.00  0.00           O+0
HETATM   98  O   UNK     0       3.712   3.613   0.000  0.00  0.00           O+0
CONECT    1    2   68   72                                                  
CONECT    2    1    3   57                                                  
CONECT    3    2    4   61                                                  
CONECT    4    3    5   44                                                  
CONECT    5    4    6   43                                                  
CONECT    6    5    7   19                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14   17                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   10                                                       
CONECT   16   14                                                            
CONECT   17   13                                                            
CONECT   18   12                                                            
CONECT   19    6   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   28                                                  
CONECT   24   23   25   32                                                  
CONECT   25   24   26   31                                                  
CONECT   26   25   27   30                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   23                                                       
CONECT   29   27                                                            
CONECT   30   26                                                            
CONECT   31   25                                                            
CONECT   32   24   33   37                                                  
CONECT   33   32   34   41                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37   39                                                  
CONECT   37   36   32   38                                                  
CONECT   38   37                                                            
CONECT   39   36                                                            
CONECT   40   35                                                            
CONECT   41   33   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41    5                                                       
CONECT   44    4   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   67                                                  
CONECT   50   49   51   66                                                  
CONECT   51   50   52   65                                                  
CONECT   52   51   47   53                                                  
CONECT   53   52   54   58                                                  
CONECT   54   53   55   64                                                  
CONECT   55   54   56   63                                                  
CONECT   56   55   57   62                                                  
CONECT   57   56    2   58                                                  
CONECT   58   57   53   59                                                  
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59    3                                                       
CONECT   62   56                                                            
CONECT   63   55                                                            
CONECT   64   54                                                            
CONECT   65   51                                                            
CONECT   66   50                                                            
CONECT   67   49                                                            
CONECT   68    1   69   98                                                  
CONECT   69   68   70   77                                                  
CONECT   70   69   71   74                                                  
CONECT   71   70   72                                                       
CONECT   72   71    1   73                                                  
CONECT   73   72                                                            
CONECT   74   70   75                                                       
CONECT   75   74   76   90                                                  
CONECT   76   75   77   78                                                  
CONECT   77   76   69                                                       
CONECT   78   76   79                                                       
CONECT   79   78   80   81                                                  
CONECT   80   79                                                            
CONECT   81   79   82   86                                                  
CONECT   82   81   83                                                       
CONECT   83   82   84   89                                                  
CONECT   84   83   85   88                                                  
CONECT   85   84   86   87                                                  
CONECT   86   85   81                                                       
CONECT   87   85                                                            
CONECT   88   84                                                            
CONECT   89   83                                                            
CONECT   90   75   91   95                                                  
CONECT   91   90   92                                                       
CONECT   92   91   93                                                       
CONECT   93   92   94   97                                                  
CONECT   94   93   95   96                                                  
CONECT   95   94   90                                                       
CONECT   96   94                                                            
CONECT   97   93                                                            
CONECT   98   68                                                            
MASTER        0    0    0    0    0    0    0    0   98    0  218    0
END

View in JSmol

Synonyms

Value	Source
(2S,3R)-2-(3,4-Dihydroxyphenyl)-6-[(14S,15S,19R)-14-[(10R,11R)-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,13-dioxatricyclo[13.4.0.0,]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0,.0,]nonadeca-1,3,5(18),6,8,10-hexaen-19-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₆₃H₄₄O₃₅

Average Mass

1361.0100 Da

Monoisotopic Mass

1360.16631 Da

IUPAC Name

(10R,11R)-10-[(14S,15S,19R)-19-[(2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-6-yl]-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0^{5,18}.0^{6,11}]nonadeca-1(18),2,4,6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-11-yl 3,4,5-trihydroxybenzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

OC1=CC=C(C=C1O)[C@@H]1OC2=C(C[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=C([C@@H]1[C@@H]3OC(=O)C4=C1C(O)=C(O)C(O)=C4C1=C(O)C(O)=C(O)C=C1C(=O)O[C@@H]3[C@@H]1OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)OC[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=C2

InChI Identifier

InChI=1S/C63H44O35/c64-21-2-1-14(3-22(21)65)54-32(94-58(86)15-4-24(67)43(75)25(68)5-15)11-17-31(93-54)12-23(66)37(42(17)74)40-39-41-38(51(83)53(85)52(39)84)36-20(10-30(73)47(79)50(36)82)62(90)98-57(56(40)97-63(41)91)55-33(95-59(87)16-6-26(69)44(76)27(70)7-16)13-92-60(88)18-8-28(71)45(77)48(80)34(18)35-19(61(89)96-55)9-29(72)46(78)49(35)81/h1-10,12,32-33,40,54-57,64-85H,11,13H2/t32-,33-,40+,54+,55-,56+,57-/m1/s1

InChI Key

MQLIUKFQMHHBOU-VMEGLFTOSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Melastoma malabathricum	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as complex tannins. These are tannins made of a catechin bound to a gallotannin or elagitannin.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Complex tannins

Direct Parent

Complex tannins

Alternative Parents

Substituents

Complex tannin
Catechin gallate
Catechin
Hexacarboxylic acid or derivatives
Hydroxyflavonoid
Flavan-3-ol
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
3'-hydroxyflavonoid
Flavan
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
2-benzopyran
1-benzopyran
Isochromane
Benzopyran
Chromane
Benzoate ester
Pyrogallol derivative
Benzoic acid or derivatives
Benzenetriol
Catechol
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.91	ALOGPS
logP	6.38	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	7.23	ChemAxon
pKa (Strongest Basic)	-6.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	29	ChemAxon
Hydrogen Donor Count	22	ChemAxon
Polar Surface Area	612.09 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	320.67 m³·mol⁻¹	ChemAxon
Polarizability	124.9 Å³	ChemAxon
Number of Rings	12	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

163059772

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Melabathrin A (NP0056473)

MOL for NP0056473 (Melabathrin A)

3D MOL for NP0056473 (Melabathrin A)

3D SDF for NP0056473 (Melabathrin A)

3D-SDF for NP0056473 (Melabathrin A)

PDB for NP0056473 (Melabathrin A)

3D PDB for NP0056473 (Melabathrin A)

SMILES for NP0056473 (Melabathrin A)

INCHI for NP0056473 (Melabathrin A)

Structure for NP0056473 (Melabathrin A)

3D Structure for NP0056473 (Melabathrin A)