NP-MRD: Showing NP-Card for 1-[(1s,2s)-2-[(s)-hydroxy[(2r)-6-oxo-2,3-dihydropyran-2-yl]methyl]cyclopropyl]-1-oxopropan-2-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate (NP0264617)

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Record Information

Version

2.0

Created at

2022-09-08 08:12:41 UTC

Updated at

2022-09-08 08:12:42 UTC

NP-MRD ID

NP0264617

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-[(1s,2s)-2-[(s)-hydroxy[(2r)-6-oxo-2,3-dihydropyran-2-yl]methyl]cyclopropyl]-1-oxopropan-2-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Description

Brevipolide C 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. 1-[(1s,2s)-2-[(s)-hydroxy[(2r)-6-oxo-2,3-dihydropyran-2-yl]methyl]cyclopropyl]-1-oxopropan-2-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate is found in Hyptis brevipes. Based on a literature review a small amount of articles have been published on brevipolide C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082210122D          

 29 31  0  0  1  0            999 V2000
   -0.4125   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704   -5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704   -6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993   -6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4138   -6.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993   -5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4138   -5.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -5.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -4.0145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -4.0145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5559   -4.4270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5559   -5.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -4.0145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2704   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -4.4270    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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  8 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 16  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  1  0  0  0
 23 21  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 23 29  1  0  0  0  0
M  END

     RDKit          3D

 51 53  0  0  0  0  0  0  0  0999 V2000
    0.3339    0.0994    2.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1817   -0.0911    0.9658 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2257   -0.1181    0.7320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8703   -1.2382    0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1878   -2.2567    0.0086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3184   -1.3035   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1071   -0.2751    0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5443   -0.2567   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2454   -1.3337   -0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6281   -1.2413   -0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3327   -0.0914   -0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6957   -0.0949   -0.6116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6399    0.9932    0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3343    2.1731    0.3793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2791    0.8985    0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7266    1.0928    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0745    1.9211   -0.1668 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1739    1.2623    0.1276 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0647    0.6163    1.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0514    0.1255   -0.2605 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2802    0.4821   -1.0663 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9907    1.0947   -2.2609 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1427   -0.7552   -1.3187 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4202   -0.2994   -1.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3581    0.3030   -1.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3342    0.0632    0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3352   -0.8405    0.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3117   -1.0704    2.0512 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4518   -1.4012   -0.0940 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8054   -0.7807    2.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6953    0.1615    2.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8925    1.0372    2.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6351   -1.0447    0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7573   -2.2086   -0.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6063    0.6213    0.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7198   -2.2507   -0.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1134   -2.1412   -1.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3027    0.6736   -0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3072    2.2827    0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7107    1.7376    0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408    2.2505   -0.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7620   -0.1067    1.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8646    1.3013    1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6301   -0.8724   -0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9559    1.1878   -0.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7774    0.3951   -2.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5827   -1.4588   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1403    0.4413   -2.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8694   -1.2045   -2.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1383    0.9990   -1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0440    0.5218    0.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
  2 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 15  8  1  0
 20 18  1  0
 29 23  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  6
  6 34  1  0
  7 35  1  0
  9 36  1  0
 10 37  1  0
 12 38  1  0
 14 39  1  0
 15 40  1  0
 18 41  1  6
 19 42  1  0
 19 43  1  0
 20 44  1  1
 21 45  1  1
 22 46  1  0
 23 47  1  6
 24 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
M  END


  Mrv1652309082210122D          

 29 31  0  0  1  0            999 V2000
   -0.4125   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704   -5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704   -6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993   -6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4138   -6.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993   -5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4138   -5.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -5.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -4.0145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -4.0145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5559   -4.4270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5559   -5.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -4.0145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2704   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -4.4270    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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  8 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 16  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  1  0  0  0
 23 21  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 23 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0264617

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(OC(=O)\C=C\C1=CC=C(O)C(O)=C1)C(=O)[C@H]1C[C@@H]1[C@H](O)[C@H]1CC=CC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O8/c1-11(28-19(25)8-6-12-5-7-15(22)16(23)9-12)20(26)13-10-14(13)21(27)17-3-2-4-18(24)29-17/h2,4-9,11,13-14,17,21-23,27H,3,10H2,1H3/b8-6+/t11?,13-,14-,17+,21-/m0/s1

> <INCHI_KEY>
PMVFYHVSZOZDAN-WJWNCLPLSA-N

> <FORMULA>
C21H22O8

> <MOLECULAR_WEIGHT>
402.399

> <EXACT_MASS>
402.131467668

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
39.44970045213472

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(1S,2S)-2-[(S)-hydroxy[(2R)-6-oxo-3,6-dihydro-2H-pyran-2-yl]methyl]cyclopropyl]-1-oxopropan-2-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_LOGP>
2.765932502

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.589810406601334

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.20857672654311

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2823129983168586

> <JCHEM_POLAR_SURFACE_AREA>
130.36

> <JCHEM_REFRACTIVITY>
103.09370000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-[(1S,2S)-2-[(S)-hydroxy[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]cyclopropyl]-1-oxopropan-2-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.770  -5.954   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770  -7.494   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.104  -8.264   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -3.437  -7.494   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.437  -5.954   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.771  -8.264   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.771  -9.804   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.105 -10.574   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.105 -12.114   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.438 -12.884   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.772 -12.114   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0     -10.106 -12.884   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -8.772 -10.574   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0     -10.106  -9.804   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -7.438  -9.804   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.564  -8.264   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.564  -9.804   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.897  -7.494   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.437  -7.494   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.771  -8.264   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.771  -9.804   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.105  -7.494   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.105  -5.954   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.438  -5.184   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.772  -5.954   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.772  -7.494   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      10.106  -8.264   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       7.438  -8.264   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   15                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    8                                                       
CONECT   16    2   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18   20                                                       
CONECT   20   19   18   21                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   23                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₂O₈

Average Mass

402.3990 Da

Monoisotopic Mass

402.13147 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(OC(=O)\C=C\C1=CC=C(O)C(O)=C1)C(=O)[C@H]1C[C@@H]1[C@H](O)[C@H]1CC=CC(=O)O1

InChI Identifier

InChI=1S/C21H22O8/c1-11(28-19(25)8-6-12-5-7-15(22)16(23)9-12)20(26)13-10-14(13)21(27)17-3-2-4-18(24)29-17/h2,4-9,11,13-14,17,21-23,27H,3,10H2,1H3/b8-6+/t11?,13-,14-,17+,21-/m0/s1

InChI Key

PMVFYHVSZOZDAN-WJWNCLPLSA-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
Hyptis brevipes	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
Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Dihydropyranone
Fatty acid ester
Phenol
Alpha-acyloxy ketone
Fatty acyl
Benzenoid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Pyran
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Lactone
Ketone
Secondary alcohol
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00047405

Chemspider ID

24664182

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44178667

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-[(1s,2s)-2-[(s)-hydroxy[(2r)-6-oxo-2,3-dihydropyran-2-yl]methyl]cyclopropyl]-1-oxopropan-2-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate (NP0264617)

MOL for NP0264617 (1-[(1s,2s)-2-[(s)-hydroxy[(2r)-6-oxo-2,3-dihydropyran-2-yl]methyl]cyclopropyl]-1-oxopropan-2-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D MOL for NP0264617 (1-[(1s,2s)-2-[(s)-hydroxy[(2r)-6-oxo-2,3-dihydropyran-2-yl]methyl]cyclopropyl]-1-oxopropan-2-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D SDF for NP0264617 (1-[(1s,2s)-2-[(s)-hydroxy[(2r)-6-oxo-2,3-dihydropyran-2-yl]methyl]cyclopropyl]-1-oxopropan-2-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D-SDF for NP0264617 (1-[(1s,2s)-2-[(s)-hydroxy[(2r)-6-oxo-2,3-dihydropyran-2-yl]methyl]cyclopropyl]-1-oxopropan-2-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

PDB for NP0264617 (1-[(1s,2s)-2-[(s)-hydroxy[(2r)-6-oxo-2,3-dihydropyran-2-yl]methyl]cyclopropyl]-1-oxopropan-2-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D PDB for NP0264617 (1-[(1s,2s)-2-[(s)-hydroxy[(2r)-6-oxo-2,3-dihydropyran-2-yl]methyl]cyclopropyl]-1-oxopropan-2-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

SMILES for NP0264617 (1-[(1s,2s)-2-[(s)-hydroxy[(2r)-6-oxo-2,3-dihydropyran-2-yl]methyl]cyclopropyl]-1-oxopropan-2-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

INCHI for NP0264617 (1-[(1s,2s)-2-[(s)-hydroxy[(2r)-6-oxo-2,3-dihydropyran-2-yl]methyl]cyclopropyl]-1-oxopropan-2-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

Structure for NP0264617 (1-[(1s,2s)-2-[(s)-hydroxy[(2r)-6-oxo-2,3-dihydropyran-2-yl]methyl]cyclopropyl]-1-oxopropan-2-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D Structure for NP0264617 (1-[(1s,2s)-2-[(s)-hydroxy[(2r)-6-oxo-2,3-dihydropyran-2-yl]methyl]cyclopropyl]-1-oxopropan-2-yl (2e)-3-(3,4-dihydroxyphenyl)prop-2-enoate)