NP-MRD: Showing NP-Card for (2s,3r,4s,5r,6s)-4,5-dihydroxy-6-{[(1s,2s,4s,5s,6r,10s)-2-(hydroxymethyl)-10-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-2-methyloxan-3-yl (2e)-3-(3,4-dimethoxyphenyl)prop-2-enoate (NP0148931)

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Record Information

Version

2.0

Created at

2022-09-02 04:45:12 UTC

Updated at

2022-09-02 04:45:12 UTC

NP-MRD ID

NP0148931

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4s,5r,6s)-4,5-dihydroxy-6-{[(1s,2s,4s,5s,6r,10s)-2-(hydroxymethyl)-10-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-2-methyloxan-3-yl (2e)-3-(3,4-dimethoxyphenyl)prop-2-enoate

Description

Lagotisoside D belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. (2s,3r,4s,5r,6s)-4,5-dihydroxy-6-{[(1s,2s,4s,5s,6r,10s)-2-(hydroxymethyl)-10-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-2-methyloxan-3-yl (2e)-3-(3,4-dimethoxyphenyl)prop-2-enoate is found in Buddleja japonica and Scrophularia deserti. (2s,3r,4s,5r,6s)-4,5-dihydroxy-6-{[(1s,2s,4s,5s,6r,10s)-2-(hydroxymethyl)-10-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-2-methyloxan-3-yl (2e)-3-(3,4-dimethoxyphenyl)prop-2-enoate was first documented in 2021 (PMID: 33673028). Based on a literature review very few articles have been published on Lagotisoside D.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022206452D          

 49 54  0  0  1  0            999 V2000
    9.5638    6.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5028    5.8258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7598    5.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6988    4.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9558    4.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738    4.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5308    4.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8487    4.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1057    4.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4237    4.9613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0448    3.6744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3018    3.3158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2408    2.4931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9228    2.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4978    2.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8157    2.5987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0727    2.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0118    1.4174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6415    0.8845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1467    0.2322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3293    0.1208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3547   -0.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0815   -1.0941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5066    0.1818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9107   -0.3888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1070   -1.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5111   -1.7608    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7074   -2.5621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1115   -3.1327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3078   -3.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881   -4.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2764   -3.4726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8768   -2.1007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.0776    0.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6807    4.6027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3348    5.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0778    5.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1387    6.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8818    7.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
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 18 17  1  6  0  0  0
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 19 20  1  6  0  0  0
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 22 23  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 27 36  1  0  0  0  0
 36 37  1  1  0  0  0
 25 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 41 40  1  1  0  0  0
 18 41  1  0  0  0  0
 24 41  1  0  0  0  0
 16 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 12 44  1  0  0  0  0
 44 45  1  6  0  0  0
  6 46  1  0  0  0  0
 46 47  2  0  0  0  0
  3 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END

     RDKit          3D

 91 96  0  0  0  0  0  0  0  0999 V2000
   10.9150   -2.3239   -3.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7313   -0.9841   -2.6067 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1955   -0.9770    2.2396 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1463   -2.4273    2.5551 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9557   -3.3527    1.5357 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0673   -4.0891    2.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 19  1  0
 25 24  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  4 53  1  0
  5 54  1  0
  7 55  1  0
  8 56  1  0
 12 57  1  1
 13 58  1  6
 14 59  1  0
 14 60  1  0
 14 61  1  0
 16 62  1  1
 18 63  1  1
 19 64  1  1
 22 65  1  0
 22 66  1  0
 23 67  1  0
 24 68  1  6
 41 83  1  6
 40 82  1  0
 39 81  1  0
 25 69  1  6
 27 70  1  1
 29 71  1  6
 30 72  1  0
 30 73  1  0
 31 74  1  0
 32 75  1  1
 33 76  1  0
 34 77  1  6
 35 78  1  0
 36 79  1  1
 37 80  1  0
 42 84  1  6
 43 85  1  0
 44 86  1  1
 45 87  1  0
 46 88  1  0
 49 89  1  0
 49 90  1  0
 49 91  1  0
M  END


  Mrv1652309022206452D          

 49 54  0  0  1  0            999 V2000
    9.5638    6.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5028    5.8258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7598    5.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6988    4.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9558    4.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738    4.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5308    4.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8487    4.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1057    4.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4237    4.9613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0448    3.6744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3018    3.3158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2408    2.4931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9228    2.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4978    2.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8157    2.5987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0727    2.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0118    1.4174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6415    0.8845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1467    0.2322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3293    0.1208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3547   -0.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0815   -1.0941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5066    0.1818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9107   -0.3888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1070   -1.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5111   -1.7608    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7074   -2.5621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1115   -3.1327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3078   -3.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881   -4.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6805   -2.9020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2764   -3.4726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8768   -2.1007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6689   -1.8700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2810   -1.5300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4772   -0.7287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1186   -0.1581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0776    0.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5182    1.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103    0.9831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8767    3.4214    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1947    3.8856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6197    3.7800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6807    4.6027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3348    5.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0778    5.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1387    6.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8818    7.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 24 21  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 27 26  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 27 36  1  0  0  0  0
 36 37  1  1  0  0  0
 25 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 41 40  1  1  0  0  0
 18 41  1  0  0  0  0
 24 41  1  0  0  0  0
 16 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 12 44  1  0  0  0  0
 44 45  1  6  0  0  0
  6 46  1  0  0  0  0
 46 47  2  0  0  0  0
  3 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0148931

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(\C=C\C(=O)O[C@H]2[C@H](C)O[C@@H](O[C@@H]3[C@@H]4O[C@]4(CO)[C@@H]4[C@H]3C=CO[C@H]4O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H]2O)C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C32H42O17/c1-13-26(46-19(35)7-5-14-4-6-16(41-2)17(10-14)42-3)23(38)25(40)30(44-13)47-27-15-8-9-43-29(20(15)32(12-34)28(27)49-32)48-31-24(39)22(37)21(36)18(11-33)45-31/h4-10,13,15,18,20-31,33-34,36-40H,11-12H2,1-3H3/b7-5+/t13-,15+,18+,20+,21+,22-,23-,24+,25+,26-,27-,28-,29-,30-,31-,32+/m0/s1

> <INCHI_KEY>
FTSYZMGPOMMSIZ-MHPYPAAMSA-N

> <FORMULA>
C32H42O17

> <MOLECULAR_WEIGHT>
698.671

> <EXACT_MASS>
698.242199892

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
69.84536132229181

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-{[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0^{2,4}]dec-7-en-5-yl]oxy}-2-methyloxan-3-yl (2E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
0.15

> <JCHEM_LOGP>
-1.4371811020000007

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.479971243827862

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.935297001474483

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810847601929344

> <JCHEM_POLAR_SURFACE_AREA>
245.04999999999995

> <JCHEM_REFRACTIVITY>
160.5552

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-{[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0^{2,4}]dec-7-en-5-yl]oxy}-2-methyloxan-3-yl (2E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      17.852  12.411   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      17.739  10.875   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      16.352  10.205   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.238   8.670   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.851   8.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.578   8.867   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.191   8.197   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.918   9.064   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.531   8.395   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.258   9.261   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       9.417   6.859   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       8.030   6.190   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.916   4.654   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.189   3.787   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.529   3.984   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.256   4.851   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.869   4.182   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.755   2.646   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.931   1.651   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.874   0.433   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.348   0.226   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.395  -1.314   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.752  -2.042   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.812   0.339   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.700  -0.726   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.066  -2.222   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.954  -3.287   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.320  -4.783   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.208  -5.848   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.575  -7.343   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.538  -8.409   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.270  -5.417   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.383  -6.482   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.637  -3.921   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.115  -3.491   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.524  -2.856   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.891  -1.360   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.221  -0.295   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -0.145   1.201   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.967   2.266   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.446   1.835   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.370   6.387   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.097   7.253   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       6.757   7.056   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       6.871   8.592   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      13.692  10.403   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      15.078  11.072   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      15.192  12.608   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      16.579  13.277   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   47                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   46                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   44                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   42                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   41                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   21                                                       
CONECT   21   20   19   22   24                                             
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25   41                                                  
CONECT   25   24   26   38                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   36                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   27   37                                                  
CONECT   37   36                                                            
CONECT   38   25   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   18   24                                                  
CONECT   42   16   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   12   45                                                  
CONECT   45   44                                                            
CONECT   46    6   47                                                       
CONECT   47   46    3   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₂O₁₇

Average Mass

698.6710 Da

Monoisotopic Mass

698.24220 Da

IUPAC Name

(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-{[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0^{2,4}]dec-7-en-5-yl]oxy}-2-methyloxan-3-yl (2E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC=C(\C=C\C(=O)O[C@H]2[C@H](C)O[C@@H](O[C@@H]3[C@@H]4O[C@]4(CO)[C@@H]4[C@H]3C=CO[C@H]4O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H]2O)C=C1OC

InChI Identifier

InChI=1S/C32H42O17/c1-13-26(46-19(35)7-5-14-4-6-16(41-2)17(10-14)42-3)23(38)25(40)30(44-13)47-27-15-8-9-43-29(20(15)32(12-34)28(27)49-32)48-31-24(39)22(37)21(36)18(11-33)45-31/h4-10,13,15,18,20-31,33-34,36-40H,11-12H2,1-3H3/b7-5+/t13-,15+,18+,20+,21+,22-,23-,24+,25+,26-,27-,28-,29-,30-,31-,32+/m0/s1

InChI Key

FTSYZMGPOMMSIZ-MHPYPAAMSA-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
Buddleja japonica	LOTUS Database	35616633
Scrophularia deserti	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acids and derivatives

Alternative Parents

Substituents

Coumaric acid or derivatives
Cinnamic acid ester
Glycosyl compound
O-glycosyl compound
O-dimethoxybenzene
Dimethoxybenzene
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Styrene
Alkyl aryl ether
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Monosaccharide
Oxane
Benzenoid
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Polyol
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Dialkyl ether
Oxirane
Ether
Oxacycle
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organooxygen compound
Alcohol
Primary alcohol
Organic oxygen 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	0.15	ALOGPS
logP	-1.4	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	11.94	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	245.05 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	160.56 m³·mol⁻¹	ChemAxon
Polarizability	69.85 Å³	ChemAxon
Number of Rings	6	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

22913849

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44715827

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Abdel-Kader MS, Alqasoumi SI: In Vivo Hepatoprotective and Nephroprotective Activity of Acylated Iridoid Glycosides from Scrophularia hepericifolia. Biology (Basel). 2021 Feb 12;10(2):145. doi: 10.3390/biology10020145. [PubMed:33673028 ]
LOTUS database [Link]

Showing NP-Card for (2s,3r,4s,5r,6s)-4,5-dihydroxy-6-{[(1s,2s,4s,5s,6r,10s)-2-(hydroxymethyl)-10-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-2-methyloxan-3-yl (2e)-3-(3,4-dimethoxyphenyl)prop-2-enoate (NP0148931)

MOL for NP0148931 ((2s,3r,4s,5r,6s)-4,5-dihydroxy-6-{[(1s,2s,4s,5s,6r,10s)-2-(hydroxymethyl)-10-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-2-methyloxan-3-yl (2e)-3-(3,4-dimethoxyphenyl)prop-2-enoate)

3D MOL for NP0148931 ((2s,3r,4s,5r,6s)-4,5-dihydroxy-6-{[(1s,2s,4s,5s,6r,10s)-2-(hydroxymethyl)-10-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-2-methyloxan-3-yl (2e)-3-(3,4-dimethoxyphenyl)prop-2-enoate)

3D SDF for NP0148931 ((2s,3r,4s,5r,6s)-4,5-dihydroxy-6-{[(1s,2s,4s,5s,6r,10s)-2-(hydroxymethyl)-10-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-2-methyloxan-3-yl (2e)-3-(3,4-dimethoxyphenyl)prop-2-enoate)

3D-SDF for NP0148931 ((2s,3r,4s,5r,6s)-4,5-dihydroxy-6-{[(1s,2s,4s,5s,6r,10s)-2-(hydroxymethyl)-10-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-2-methyloxan-3-yl (2e)-3-(3,4-dimethoxyphenyl)prop-2-enoate)

PDB for NP0148931 ((2s,3r,4s,5r,6s)-4,5-dihydroxy-6-{[(1s,2s,4s,5s,6r,10s)-2-(hydroxymethyl)-10-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-2-methyloxan-3-yl (2e)-3-(3,4-dimethoxyphenyl)prop-2-enoate)

3D PDB for NP0148931 ((2s,3r,4s,5r,6s)-4,5-dihydroxy-6-{[(1s,2s,4s,5s,6r,10s)-2-(hydroxymethyl)-10-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-2-methyloxan-3-yl (2e)-3-(3,4-dimethoxyphenyl)prop-2-enoate)

SMILES for NP0148931 ((2s,3r,4s,5r,6s)-4,5-dihydroxy-6-{[(1s,2s,4s,5s,6r,10s)-2-(hydroxymethyl)-10-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-2-methyloxan-3-yl (2e)-3-(3,4-dimethoxyphenyl)prop-2-enoate)

INCHI for NP0148931 ((2s,3r,4s,5r,6s)-4,5-dihydroxy-6-{[(1s,2s,4s,5s,6r,10s)-2-(hydroxymethyl)-10-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-2-methyloxan-3-yl (2e)-3-(3,4-dimethoxyphenyl)prop-2-enoate)

Structure for NP0148931 ((2s,3r,4s,5r,6s)-4,5-dihydroxy-6-{[(1s,2s,4s,5s,6r,10s)-2-(hydroxymethyl)-10-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-2-methyloxan-3-yl (2e)-3-(3,4-dimethoxyphenyl)prop-2-enoate)

3D Structure for NP0148931 ((2s,3r,4s,5r,6s)-4,5-dihydroxy-6-{[(1s,2s,4s,5s,6r,10s)-2-(hydroxymethyl)-10-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-2-methyloxan-3-yl (2e)-3-(3,4-dimethoxyphenyl)prop-2-enoate)