NP-MRD: Showing NP-Card for [(1s,2s,4s,5s,6r,10s)-5-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-10-{[(2s,3s,5r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0167818)

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Record Information

Version

1.0

Created at

2022-09-03 03:29:19 UTC

Updated at

2022-09-03 03:29:19 UTC

NP-MRD ID

NP0167818

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

[(1S,2S,4S,5S,6R,10S)-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-10-{[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]Dec-7-en-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 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. [(1s,2s,4s,5s,6r,10s)-5-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-10-{[(2s,3s,5r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is found in Catalpa ovata. It was first documented in 2022 (PMID: 36057450). Based on a literature review a significant number of articles have been published on [(1S,2S,4S,5S,6R,10S)-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-10-{[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]Dec-7-en-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PMID: 36057449) (PMID: 36057448) (PMID: 36057447) (PMID: 36057446).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032205292D          

 51 56  0  0  1  0            999 V2000
    7.4423    4.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7155    3.8709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0141    4.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2873    3.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5858    4.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8590    3.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8336    3.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1068    2.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4054    3.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0815    1.9191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3547    1.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3293    0.7042    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1467    0.5928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6415   -0.0595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0118   -0.5924    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0727   -1.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7662    5.5201    0.0000 O   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  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
  8 10  1  0  0  0  0
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 15 30  1  0  0  0  0
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 36 37  1  0  0  0  0
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 34 47  1  0  0  0  0
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 47 12  1  6  0  0  0
  5 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
  3 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END

     RDKit          3D

 89 94  0  0  0  0  0  0  0  0999 V2000
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 39 40  1  0
 38 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 34 47  1  0
  5 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 50  3  1  0
 14 12  1  0
 29 21  1  0
 47 30  1  0
 47 12  1  0
 45 36  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  4 55  1  0
  6 56  1  0
  7 57  1  0
 11 58  1  0
 11 59  1  0
 14 60  1  6
 15 61  1  6
 19 62  1  0
 20 63  1  0
 22 64  1  0
 23 65  1  0
 25 66  1  0
 28 67  1  0
 28 68  1  0
 28 69  1  0
 29 70  1  0
 30 71  1  1
 31 72  1  0
 32 73  1  0
 34 74  1  6
 36 75  1  1
 38 76  1  1
 39 77  1  0
 39 78  1  0
 40 79  1  0
 41 80  1  6
 42 81  1  0
 43 82  1  6
 44 83  1  0
 45 84  1  6
 46 85  1  0
 47 86  1  1
 48 87  1  0
 49 88  1  0
 51 89  1  0
M  END


  Mrv1652309032205292D          

 51 56  0  0  1  0            999 V2000
    7.4423    4.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7155    3.8709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0141    4.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2873    3.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5858    4.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8590    3.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8336    3.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1068    2.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4054    3.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0815    1.9191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3547    1.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3293    0.7042    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1467    0.5928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6415   -0.0595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0118   -0.5924    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0727   -1.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8157   -1.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4978   -1.3095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8767   -2.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6197   -2.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6807   -3.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9987   -4.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0597   -5.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8027   -5.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8636   -6.2460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4847   -4.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2277   -5.3176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9097   -4.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4237   -4.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103   -0.1581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5182   -0.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0776    0.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1186    0.9831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9107    1.2138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1070    2.0151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5111    2.5858    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2810    2.3550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8768    2.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6689    2.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2647    3.2656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6805    3.7270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2764    4.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1115    3.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3078    4.7590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7074    3.3871    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4995    3.6178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5066    0.6432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6112    5.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3380    5.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0394    5.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7662    5.5201    0.0000 O   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  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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 14 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  2  0  0  0  0
 21 29  1  0  0  0  0
 15 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 36 35  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  6  0  0  0
 34 47  1  0  0  0  0
 30 47  1  0  0  0  0
 47 12  1  6  0  0  0
  5 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
  3 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0167818

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\C(=O)OC[C@]23O[C@H]2[C@@H](OC(=O)\C=C\C2=CC=C(O)C(OC)=C2)[C@@H]2C=CO[C@@H](O[C@@H]4OC(CO)[C@H](O)C(O)[C@@H]4O)[C@H]32)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H38O16/c1-44-22-13-17(3-7-20(22)37)5-9-25(39)47-16-35-27-19(11-12-46-33(27)50-34-30(43)29(42)28(41)24(15-36)48-34)31(32(35)51-35)49-26(40)10-6-18-4-8-21(38)23(14-18)45-2/h3-14,19,24,27-34,36-38,41-43H,15-16H2,1-2H3/b9-5+,10-6+/t19-,24?,27-,28+,29?,30+,31+,32+,33+,34+,35-/m1/s1

> <INCHI_KEY>
XMOZWQJRCSHFGS-ILRYZDCVSA-N

> <FORMULA>
C35H38O16

> <MOLECULAR_WEIGHT>
714.673

> <EXACT_MASS>
714.215985144

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
71.48393633210452

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
1.7135046516666672

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.165829403971733

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.565742982632571

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810847601929344

> <JCHEM_POLAR_SURFACE_AREA>
232.65999999999997

> <JCHEM_REFRACTIVITY>
173.21510000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      13.892   7.954   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      12.536   7.226   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      11.226   8.036   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.870   7.308   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.560   8.118   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.203   7.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.156   5.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.799   5.122   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.490   5.932   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       5.752   3.582   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.395   2.854   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.348   1.314   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.874   1.107   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.931  -0.111   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.755  -1.106   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.869  -2.642   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.256  -3.311   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.529  -2.444   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.370  -4.847   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.757  -5.516   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.871  -7.052   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.598  -7.918   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.711  -9.454   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.098 -10.123   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.212 -11.659   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.371  -9.257   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.758  -9.926   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      11.031  -9.060   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.258  -7.721   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.446  -0.295   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.967  -0.726   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.145   0.339   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.221   1.835   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.700   2.266   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.066   3.762   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.954   4.827   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.524   4.396   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.637   5.461   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.115   5.031   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -4.227   6.096   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -1.270   6.957   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -2.383   8.022   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.208   7.388   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       0.575   8.883   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       1.320   6.323   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.799   6.753   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       2.812   1.201   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.607   9.658   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.964  10.386   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      11.274   9.576   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      12.630  10.304   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   50                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   48                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   47                                             
CONECT   13   12   14                                                       
CONECT   14   13   12   15                                                  
CONECT   15   14   16   30                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   29                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   21                                                       
CONECT   30   15   31   47                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   47                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   45                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   38   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   36   46                                                  
CONECT   46   45                                                            
CONECT   47   34   30   12                                                  
CONECT   48    5   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49    3   51                                                  
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  112    0
END

View in JSmol

Synonyms

Value	Source
[(1S,2S,4S,5S,6R,10S)-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-10-{[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0,]dec-7-en-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₅H₃₈O₁₆

Average Mass

714.6730 Da

Monoisotopic Mass

714.21599 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(=O)OC[C@]23O[C@H]2[C@@H](OC(=O)\C=C\C2=CC=C(O)C(OC)=C2)[C@@H]2C=CO[C@@H](O[C@@H]4OC(CO)[C@H](O)C(O)[C@@H]4O)[C@H]32)=CC=C1O

InChI Identifier

InChI=1S/C35H38O16/c1-44-22-13-17(3-7-20(22)37)5-9-25(39)47-16-35-27-19(11-12-46-33(27)50-34-30(43)29(42)28(41)24(15-36)48-34)31(32(35)51-35)49-26(40)10-6-18-4-8-21(38)23(14-18)45-2/h3-14,19,24,27-34,36-38,41-43H,15-16H2,1-2H3/b9-5+,10-6+/t19-,24?,27-,28+,29?,30+,31+,32+,33+,34+,35-/m1/s1

InChI Key

XMOZWQJRCSHFGS-ILRYZDCVSA-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
Catalpa ovata	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

Cinnamic acid ester
Hexose monosaccharide
Coumaric acid or derivatives
O-glycosyl compound
Glycosyl compound
Methoxyphenol
Phenoxy compound
Methoxybenzene
Styrene
Phenol ether
Anisole
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
Alkyl aryl ether
Fatty acyl
Benzenoid
Oxane
Monosaccharide
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
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	2.09	ALOGPS
logP	1.71	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	9.57	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	232.66 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	173.22 m³·mol⁻¹	ChemAxon
Polarizability	71.48 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

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

162818687

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Micalizzi E, Vaudano AE, Ballerini A, Talami F, Giovannini G, Turchi G, Cioclu MC, Giunta L, Meletti S: Ictal Apnea: a prospective monocentric study in patients with epilepsy. Eur J Neurol. 2022 Sep 3. doi: 10.1111/ene.15547. [PubMed:36057450 ]
Jiang S, Guo P, Heo HY, Zhang Y, Wu J, Jin Y, Laterra J, Eberhart CG, Lim M, Blakeley JO: Radiomics analysis of amide proton transfer-weighted and structural MR images for treatment response assessment in malignant gliomas. NMR Biomed. 2022 Sep 3:e4824. doi: 10.1002/nbm.4824. [PubMed:36057449 ]
Agarwal K, Saikia P, Podder I: Metabolic syndrome and Dyslipidemia in xanthelasma palpebrarum and associated risk-factors- a case-control study. J Cosmet Dermatol. 2022 Sep 3. doi: 10.1111/jocd.15353. [PubMed:36057448 ]
Lebel V, Argiropoulos N, Robins S, Charbonneau L, Feeley N: Family-centred care and breastfeeding self-efficacy determined how ready mothers were for their infants to be discharged from a neonatal intensive care unit. Acta Paediatr. 2022 Sep 3. doi: 10.1111/apa.16538. [PubMed:36057447 ]
Park JI, Kim SJ, Kim YJ, Lee SJ: Protective role of Caesalpinia sappan extract and its main component brazilin against blue light-induced damage in human fibroblasts. J Cosmet Dermatol. 2022 Sep 3. doi: 10.1111/jocd.15354. [PubMed:36057446 ]
LOTUS database [Link]

Showing NP-Card for [(1s,2s,4s,5s,6r,10s)-5-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-10-{[(2s,3s,5r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0167818)

MOL for NP0167818 ([(1s,2s,4s,5s,6r,10s)-5-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-10-{[(2s,3s,5r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D MOL for NP0167818 ([(1s,2s,4s,5s,6r,10s)-5-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-10-{[(2s,3s,5r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D SDF for NP0167818 ([(1s,2s,4s,5s,6r,10s)-5-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-10-{[(2s,3s,5r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D-SDF for NP0167818 ([(1s,2s,4s,5s,6r,10s)-5-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-10-{[(2s,3s,5r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

PDB for NP0167818 ([(1s,2s,4s,5s,6r,10s)-5-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-10-{[(2s,3s,5r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D PDB for NP0167818 ([(1s,2s,4s,5s,6r,10s)-5-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-10-{[(2s,3s,5r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

SMILES for NP0167818 ([(1s,2s,4s,5s,6r,10s)-5-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-10-{[(2s,3s,5r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

INCHI for NP0167818 ([(1s,2s,4s,5s,6r,10s)-5-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-10-{[(2s,3s,5r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

Structure for NP0167818 ([(1s,2s,4s,5s,6r,10s)-5-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-10-{[(2s,3s,5r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D Structure for NP0167818 ([(1s,2s,4s,5s,6r,10s)-5-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-10-{[(2s,3s,5r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)