NP-MRD: Showing NP-Card for 3-(3,4-dihydroxyphenyl)acrylic acid 1-(3,4-dihydroxyphenyl)-2-methoxycarb+ (NP0025644)

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Record Information

Version

1.0

Created at

2021-06-19 17:43:06 UTC

Updated at

2021-06-29 23:50:43 UTC

NP-MRD ID

NP0025644

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-(3,4-dihydroxyphenyl)acrylic acid 1-(3,4-dihydroxyphenyl)-2-methoxycarb+

Provided By

JEOL Database JEOL Logo

Description

(1S)-1-(3,4-dihydroxyphenyl)-3-methoxy-3-oxopropyl (2E)-3-(3,4-dihydroxyphenyl)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. 3-(3,4-dihydroxyphenyl)acrylic acid 1-(3,4-dihydroxyphenyl)-2-methoxycarb+ is found in Isodon excisus. It was first documented in 2001 (Lee, C., et al.). Based on a literature review very few articles have been published on (1S)-1-(3,4-dihydroxyphenyl)-3-methoxy-3-oxopropyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119433D          

 45 46  0  0  0  0            999 V2000
    3.5655   -2.6336   -4.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7736   -2.7900   -3.6814 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3694   -1.6138   -3.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6503   -0.5024   -3.5489 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5595   -1.8982   -1.8850 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7476   -0.6748   -1.4514 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2208   -0.8802   -0.1208 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0837   -0.6302    0.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2549   -0.3105    0.7853 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3619   -0.8294    2.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0115   -0.6863    3.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3791   -0.8423    4.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7932   -0.0002    5.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2420   -0.1230    6.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148   -1.0975    7.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2532   -1.2198    8.4513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1233   -1.9502    6.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0635   -2.8967    6.4855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5807   -1.8342    4.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4451   -0.4384   -2.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5973   -1.2454   -2.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6779   -1.0331   -3.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6056   -0.0175   -4.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6599    0.1882   -4.9353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4736    0.7860   -4.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4641    1.7633   -5.1433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3943    0.5855   -3.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9974   -2.1133   -5.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8246   -3.6299   -5.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4915   -2.0971   -4.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8967   -2.7519   -2.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2590   -2.2003   -1.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3641    0.2341   -1.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6921   -1.0691    2.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5452    0.7674    5.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5583    0.5341    7.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8874   -1.9600    8.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6000    2.2099   -5.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4930    1.2092   -3.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 15  2  0  0  0  0
 17 18  1  0  0  0  0
 12 11  1  0  0  0  0
  6 20  1  0  0  0  0
 14 13  2  0  0  0  0
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 11 10  2  0  0  0  0
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 10  8  1  0  0  0  0
 23 22  1  0  0  0  0
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  8  7  1  0  0  0  0
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 19 40  1  0  0  0  0
 11 35  1  0  0  0  0
 10 34  1  0  0  0  0
  6 33  1  1  0  0  0
 16 38  1  0  0  0  0
 18 39  1  0  0  0  0
 27 45  1  0  0  0  0
 22 42  1  0  0  0  0
 21 41  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
 26 44  1  0  0  0  0
 24 43  1  0  0  0  0
M  END

     RDKit          3D

 45 46  0  0  0  0  0  0  0  0999 V2000
    3.5655   -2.6336   -4.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7736   -2.7900   -3.6814 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3694   -1.6138   -3.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6503   -0.5024   -3.5489 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5595   -1.8982   -1.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7476   -0.6748   -1.4514 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2208   -0.8802   -0.1208 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0837   -0.6302    0.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2549   -0.3105    0.7853 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3619   -0.8294    2.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0115   -0.6863    3.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7148   -1.0975    7.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5973   -1.2454   -2.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6779   -1.0331   -3.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6056   -0.0175   -4.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6599    0.1882   -4.9353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4736    0.7860   -4.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4641    1.7633   -5.1433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3943    0.5855   -3.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9974   -2.1133   -5.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8246   -3.6299   -5.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4915   -2.0971   -4.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8967   -2.7519   -2.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2590   -2.2003   -1.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3641    0.2341   -1.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6921   -1.0691    2.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0659   -0.4115    3.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5452    0.7674    5.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5583    0.5341    7.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8874   -1.9600    8.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192119433D          

 45 46  0  0  0  0            999 V2000
    3.5655   -2.6336   -4.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7736   -2.7900   -3.6814 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3694   -1.6138   -3.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6503   -0.5024   -3.5489 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5595   -1.8982   -1.8850 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7476   -0.6748   -1.4514 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2208   -0.8802   -0.1208 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0837   -0.6302    0.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2549   -0.3105    0.7853 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3619   -0.8294    2.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0115   -0.6863    3.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3791   -0.8423    4.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7932   -0.0002    5.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6779   -1.0331   -3.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 31  1  0  0  0  0
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  1 28  1  0  0  0  0
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 26 44  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025644

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(O[H])C([H])=C(\C([H])=C(/[H])C(=O)O[C@]([H])(C2=C([H])C(O[H])=C(O[H])C([H])=C2[H])C([H])([H])C(=O)OC([H])([H])[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O8/c1-26-19(25)10-17(12-4-6-14(21)16(23)9-12)27-18(24)7-3-11-2-5-13(20)15(22)8-11/h2-9,17,20-23H,10H2,1H3/b7-3+/t17-/m0/s1

> <INCHI_KEY>
OSDXSOSJRPQCHJ-GALSZHCDSA-N

> <FORMULA>
C19H18O8

> <MOLECULAR_WEIGHT>
374.345

> <EXACT_MASS>
374.10016754

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
37.82079681882346

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S)-1-(3,4-dihydroxyphenyl)-3-methoxy-3-oxopropyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
2.9461826506666666

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.510981545855849

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.90923995403983

> <JCHEM_PKA_STRONGEST_BASIC>
-6.283761818137362

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
95.58850000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S)-1-(3,4-dihydroxyphenyl)-3-methoxy-3-oxopropyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 45 46  0  0  0  0  0  0  0  0999 V2000
    3.5655   -2.6336   -4.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7736   -2.7900   -3.6814 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3694   -1.6138   -3.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6503   -0.5024   -3.5489 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5595   -1.8982   -1.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7476   -0.6748   -1.4514 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2208   -0.8802   -0.1208 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0837   -0.6302    0.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2549   -0.3105    0.7853 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3619   -0.8294    2.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0115   -0.6863    3.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3791   -0.8423    4.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7932   -0.0002    5.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2420   -0.1230    6.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148   -1.0975    7.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2532   -1.2198    8.4513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1233   -1.9502    6.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0635   -2.8967    6.4855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5807   -1.8342    4.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4451   -0.4384   -2.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5973   -1.2454   -2.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6779   -1.0331   -3.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6056   -0.0175   -4.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6599    0.1882   -4.9353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4736    0.7860   -4.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4641    1.7633   -5.1433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3943    0.5855   -3.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9974   -2.1133   -5.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8246   -3.6299   -5.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4915   -2.0971   -4.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8967   -2.7519   -2.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2590   -2.2003   -1.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3641    0.2341   -1.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6921   -1.0691    2.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0659   -0.4115    3.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5452    0.7674    5.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5583    0.5341    7.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8874   -1.9600    8.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2401   -3.4208    5.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8887   -2.5149    4.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6613   -2.0455   -1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5661   -1.6542   -3.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3814    0.9424   -5.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6000    2.2099   -5.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4930    1.2092   -3.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 15  2  0
 17 18  1  0
 12 11  1  0
  6 20  1  0
 14 13  2  0
 20 27  2  0
 11 10  2  0
 27 25  1  0
 25 23  2  0
 10  8  1  0
 23 22  1  0
 13 12  1  0
 22 21  2  0
 21 20  1  0
  8  7  1  0
  6  5  1  0
 15 14  1  0
  5  3  1  0
  7  6  1  0
  3  2  1  0
 12 19  2  0
  3  4  2  0
  8  9  2  0
  2  1  1  0
 19 17  1  0
 25 26  1  0
 15 16  1  0
 23 24  1  0
 14 37  1  0
 13 36  1  0
 19 40  1  0
 11 35  1  0
 10 34  1  0
  6 33  1  1
 16 38  1  0
 18 39  1  0
 27 45  1  0
 22 42  1  0
 21 41  1  0
  5 31  1  0
  5 32  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
 26 44  1  0
 24 43  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       3.566  -2.634  -4.860  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.774  -2.790  -3.681  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.369  -1.614  -3.122  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.650  -0.502  -3.549  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.560  -1.898  -1.885  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.748  -0.675  -1.451  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.221  -0.880  -0.121  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.084  -0.630   0.892  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.255  -0.311   0.785  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.362  -0.829   2.165  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.012  -0.686   3.330  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.379  -0.842   4.647  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.793  -0.000   5.693  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.242  -0.123   6.971  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.715  -1.097   7.203  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.253  -1.220   8.451  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.123  -1.950   6.182  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.063  -2.897   6.486  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.581  -1.834   4.905  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.445  -0.438  -2.369  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.597  -1.245  -2.294  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.678  -1.033  -3.153  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.606  -0.018  -4.093  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.660   0.188  -4.935  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.474   0.786  -4.186  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.464   1.763  -5.143  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.394   0.586  -3.333  0.00  0.00           C+0
HETATM   28  H   UNK     0       2.997  -2.113  -5.637  0.00  0.00           H+0
HETATM   29  H   UNK     0       3.825  -3.630  -5.229  0.00  0.00           H+0
HETATM   30  H   UNK     0       4.492  -2.097  -4.630  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.897  -2.752  -2.071  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.259  -2.200  -1.098  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.364   0.234  -1.444  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.692  -1.069   2.102  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.066  -0.412   3.340  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.545   0.767   5.520  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.558   0.534   7.776  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.887  -1.960   8.374  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.240  -3.421   5.686  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.889  -2.515   4.118  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.661  -2.046  -1.559  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.566  -1.654  -3.090  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.381   0.942  -5.492  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.600   2.210  -5.107  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.493   1.209  -3.412  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    6    3   31   32                                             
CONECT    6   20    5    7   33                                             
CONECT    7    8    6                                                       
CONECT    8   10    7    9                                                  
CONECT    9    8                                                            
CONECT   10   11    8   34                                                  
CONECT   11   12   10   35                                                  
CONECT   12   11   13   19                                                  
CONECT   13   14   12   36                                                  
CONECT   14   13   15   37                                                  
CONECT   15   17   14   16                                                  
CONECT   16   15   38                                                       
CONECT   17   15   18   19                                                  
CONECT   18   17   39                                                       
CONECT   19   12   17   40                                                  
CONECT   20    6   27   21                                                  
CONECT   21   22   20   41                                                  
CONECT   22   23   21   42                                                  
CONECT   23   25   22   24                                                  
CONECT   24   23   43                                                       
CONECT   25   27   23   26                                                  
CONECT   26   25   44                                                       
CONECT   27   20   25   45                                                  
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    5                                                            
CONECT   32    5                                                            
CONECT   33    6                                                            
CONECT   34   10                                                            
CONECT   35   11                                                            
CONECT   36   13                                                            
CONECT   37   14                                                            
CONECT   38   16                                                            
CONECT   39   18                                                            
CONECT   40   19                                                            
CONECT   41   21                                                            
CONECT   42   22                                                            
CONECT   43   24                                                            
CONECT   44   26                                                            
CONECT   45   27                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   92    0
END

RDKit          3D

45 46  0  0  0  0  0  0  0  0999 V2000
    3.5655   -2.6336   -4.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7736   -2.7900   -3.6814 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3694   -1.6138   -3.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6503   -0.5024   -3.5489 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5595   -1.8982   -1.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7476   -0.6748   -1.4514 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2208   -0.8802   -0.1208 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0837   -0.6302    0.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2549   -0.3105    0.7853 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3619   -0.8294    2.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0115   -0.6863    3.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3791   -0.8423    4.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7932   -0.0002    5.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2420   -0.1230    6.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148   -1.0975    7.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2532   -1.2198    8.4513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1233   -1.9502    6.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0635   -2.8967    6.4855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5807   -1.8342    4.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4451   -0.4384   -2.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5973   -1.2454   -2.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6779   -1.0331   -3.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6056   -0.0175   -4.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6599    0.1882   -4.9353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4736    0.7860   -4.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4641    1.7633   -5.1433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3943    0.5855   -3.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9974   -2.1133   -5.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8246   -3.6299   -5.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4915   -2.0971   -4.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8967   -2.7519   -2.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2590   -2.2003   -1.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3641    0.2341   -1.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6921   -1.0691    2.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0659   -0.4115    3.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5452    0.7674    5.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5583    0.5341    7.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8874   -1.9600    8.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2401   -3.4208    5.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8887   -2.5149    4.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6613   -2.0455   -1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5661   -1.6542   -3.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3814    0.9424   -5.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6000    2.2099   -5.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4930    1.2092   -3.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 15  2  0
 17 18  1  0
 12 11  1  0
  6 20  1  0
 14 13  2  0
 20 27  2  0
 11 10  2  0
 27 25  1  0
 25 23  2  0
 10  8  1  0
 23 22  1  0
 13 12  1  0
 22 21  2  0
 21 20  1  0
  8  7  1  0
  6  5  1  0
 15 14  1  0
  5  3  1  0
  7  6  1  0
  3  2  1  0
 12 19  2  0
  3  4  2  0
  8  9  2  0
  2  1  1  0
 19 17  1  0
 25 26  1  0
 15 16  1  0
 23 24  1  0
 14 37  1  0
 13 36  1  0
 19 40  1  0
 11 35  1  0
 10 34  1  0
  6 33  1  1
 16 38  1  0
 18 39  1  0
 27 45  1  0
 22 42  1  0
 21 41  1  0
  5 31  1  0
  5 32  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
 26 44  1  0
 24 43  1  0
M  END

View in JSmol

Synonyms

Value	Source
(1S)-1-(3,4-Dihydroxyphenyl)-3-methoxy-3-oxopropyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₁₉H₁₈O₈

Average Mass

374.3450 Da

Monoisotopic Mass

374.10017 Da

IUPAC Name

(1S)-1-(3,4-dihydroxyphenyl)-3-methoxy-3-oxopropyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Traditional Name

(1S)-1-(3,4-dihydroxyphenyl)-3-methoxy-3-oxopropyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

[H]OC1=C(O[H])C([H])=C(\C([H])=C(/[H])C(=O)O[C@]([H])(C2=C([H])C(O[H])=C(O[H])C([H])=C2[H])C([H])([H])C(=O)OC([H])([H])[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C19H18O8/c1-26-19(25)10-17(12-4-6-14(21)16(23)9-12)27-18(24)7-3-11-2-5-13(20)15(22)8-11/h2-9,17,20-23H,10H2,1H3/b7-3+/t17-/m0/s1

InChI Key

OSDXSOSJRPQCHJ-GALSZHCDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Isodon excisus	JEOL database	Lee, C., et al, J. Nat. Prod. 64, 659 (2001)

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
Benzyloxycarbonyl
Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Fatty acyl
Benzenoid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Carboxylic acid ester
Carboxylic acid derivative
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organic oxide
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.57	ALOGPS
logP	2.95	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	8.91	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.52 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	95.59 m³·mol⁻¹	ChemAxon
Polarizability	37.82 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

8627440

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10452024

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lee, C., et al. (2001). Lee, C., et al, J. Nat. Prod. 64, 659 (2001). J. Nat. Prod..

Showing NP-Card for 3-(3,4-dihydroxyphenyl)acrylic acid 1-(3,4-dihydroxyphenyl)-2-methoxycarb+ (NP0025644)

MOL for NP0025644 (3-(3,4-dihydroxyphenyl)acrylic acid 1-(3,4-dihydroxyphenyl)-2-methoxycarb+)

3D MOL for NP0025644 (3-(3,4-dihydroxyphenyl)acrylic acid 1-(3,4-dihydroxyphenyl)-2-methoxycarb+)

3D SDF for NP0025644 (3-(3,4-dihydroxyphenyl)acrylic acid 1-(3,4-dihydroxyphenyl)-2-methoxycarb+)

3D-SDF for NP0025644 (3-(3,4-dihydroxyphenyl)acrylic acid 1-(3,4-dihydroxyphenyl)-2-methoxycarb+)

PDB for NP0025644 (3-(3,4-dihydroxyphenyl)acrylic acid 1-(3,4-dihydroxyphenyl)-2-methoxycarb+)

3D PDB for NP0025644 (3-(3,4-dihydroxyphenyl)acrylic acid 1-(3,4-dihydroxyphenyl)-2-methoxycarb+)

SMILES for NP0025644 (3-(3,4-dihydroxyphenyl)acrylic acid 1-(3,4-dihydroxyphenyl)-2-methoxycarb+)

INCHI for NP0025644 (3-(3,4-dihydroxyphenyl)acrylic acid 1-(3,4-dihydroxyphenyl)-2-methoxycarb+)

Structure for NP0025644 (3-(3,4-dihydroxyphenyl)acrylic acid 1-(3,4-dihydroxyphenyl)-2-methoxycarb+)

3D Structure for NP0025644 (3-(3,4-dihydroxyphenyl)acrylic acid 1-(3,4-dihydroxyphenyl)-2-methoxycarb+)