NP-MRD: Showing NP-Card for (1s,4s,6r,7r,9r,11s)-4-hydroxy-9-methoxy-2,10-dioxatricyclo[5.3.1.0⁴,¹¹]undecan-6-yl (2z)-3-(4-hydroxyphenyl)prop-2-enoate (NP0302598)

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Record Information

Version

2.0

Created at

2022-09-10 16:17:49 UTC

Updated at

2022-09-10 16:17:49 UTC

NP-MRD ID

NP0302598

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,4s,6r,7r,9r,11s)-4-hydroxy-9-methoxy-2,10-dioxatricyclo[5.3.1.0⁴,¹¹]undecan-6-yl (2z)-3-(4-hydroxyphenyl)prop-2-enoate

Description

(2AS,4abeta,7abeta,7bbeta)-4beta-(4-Hydroxy-cis-cinnamoyloxy)-6alpha-methoxyoctahydro-2H-1,7-dioxacyclopenta[cd]indene-2abeta-ol belongs to the class of organic compounds known as coumaric acid esters. These are aromatic compounds containing an ester derivative of coumaric acid. (1s,4s,6r,7r,9r,11s)-4-hydroxy-9-methoxy-2,10-dioxatricyclo[5.3.1.0⁴,¹¹]undecan-6-yl (2z)-3-(4-hydroxyphenyl)prop-2-enoate is found in Catalpa ovata. Based on a literature review very few articles have been published on (2aS,4abeta,7abeta,7bbeta)-4beta-(4-Hydroxy-cis-cinnamoyloxy)-6alpha-methoxyoctahydro-2H-1,7-dioxacyclopenta[cd]indene-2abeta-ol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102218172D          

 26 29  0  0  1  0            999 V2000
    4.9639   -0.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3386    0.2622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5599   -0.0103    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9345    0.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1559    0.2553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0025   -0.5554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6278   -1.0935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3093   -1.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4871   -1.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2975   -0.9838    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5925   -1.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6721   -0.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907    0.3153    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5514    1.0137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9366    1.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7610    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4974    2.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826    3.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7070    3.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    3.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9165    3.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3558    3.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1802    3.2960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9706    2.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1462    2.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4065   -0.8210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 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
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 19 25  1  0  0  0  0
  7 26  1  0  0  0  0
  3 26  1  0  0  0  0
M  END

     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   -5.2245    0.1471    3.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7527   -0.4831    2.0865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8951    0.3633    1.3846 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5408   -0.2923    1.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6386    0.2487    0.3109 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2901    0.7630   -0.9142 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7035    1.1445   -0.8065 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2467    0.6899   -2.0290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8083   -0.6565   -1.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3126   -0.4137   -1.8747 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8355   -0.1052   -3.1210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5950   -1.5442   -1.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6704   -0.7864   -0.2482 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2638   -0.0350   -1.0025 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6478   -0.1296   -0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100   -0.9127    0.1569 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5035    0.6797   -1.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7896    0.8200   -1.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6327    0.1756   -0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9050   -0.2089   -1.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8796   -0.7316   -0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6280   -0.8937    1.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6006   -1.4271    1.9288 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3984   -0.5204    1.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3861    0.0195    0.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4507    0.6040    0.1701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8962   -0.4960    3.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7462    1.0975    2.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3793    0.4201    3.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8271    1.3082    1.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6862   -1.3936    1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0714   -0.0992    2.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9793    1.0537    0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6468    1.5608   -1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7731    2.2691   -0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0619   -1.1778   -2.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1629   -1.1775   -1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0343    0.8335   -3.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0375   -2.1788   -1.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3048   -2.1560   -0.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2257   -1.4193    0.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9741    1.2752   -2.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2370    1.5009   -2.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1439   -0.0984   -2.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8522   -1.0300   -0.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3866   -1.5335    2.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1792   -0.6391    2.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4790    0.3543    1.2327 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  1  0
  5 13  1  0
 13 12  1  0
 12 10  1  0
 10 11  1  6
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7 26  1  0
  7  6  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 26  3  1  0
 25 19  1  0
  6  5  1  0
  6 10  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  1
  4 31  1  0
  4 32  1  0
  5 33  1  1
 13 41  1  1
 12 39  1  0
 12 40  1  0
 11 38  1  0
  9 36  1  0
  9 37  1  0
  7 35  1  6
  6 34  1  6
 17 42  1  0
 18 43  1  0
 20 44  1  0
 21 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
M  END


  Mrv1652309102218172D          

 26 29  0  0  1  0            999 V2000
    4.9639   -0.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3386    0.2622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5599   -0.0103    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9345    0.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1559    0.2553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0025   -0.5554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6278   -1.0935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3093   -1.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4871   -1.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2975   -0.9838    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5925   -1.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6721   -0.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907    0.3153    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5514    1.0137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9366    1.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7610    1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4974    2.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826    3.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7070    3.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    3.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9165    3.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3558    3.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1802    3.2960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9706    2.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1462    2.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4065   -0.8210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 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
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 19 25  1  0  0  0  0
  7 26  1  0  0  0  0
  3 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0302598

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1C[C@H]2[C@@H](C[C@@]3(O)CO[C@@H](O1)[C@@H]23)OC(=O)\C=C/C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O7/c1-23-16-8-13-14(9-19(22)10-24-18(26-16)17(13)19)25-15(21)7-4-11-2-5-12(20)6-3-11/h2-7,13-14,16-18,20,22H,8-10H2,1H3/b7-4-/t13-,14+,16+,17+,18-,19+/m0/s1

> <INCHI_KEY>
IAAABTPANVNWIO-WETUQPGDSA-N

> <FORMULA>
C19H22O7

> <MOLECULAR_WEIGHT>
362.378

> <EXACT_MASS>
362.136553048

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
35.31377657305178

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,4S,6R,7R,9R,11S)-4-hydroxy-9-methoxy-2,10-dioxatricyclo[5.3.1.0^{4,11}]undecan-6-yl (2Z)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_LOGP>
1.797874164333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.531164799661397

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.39858359291334

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4412825166880214

> <JCHEM_POLAR_SURFACE_AREA>
94.45000000000002

> <JCHEM_REFRACTIVITY>
91.02810000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4S,6R,7R,9R,11S)-4-hydroxy-9-methoxy-2,10-dioxatricyclo[5.3.1.0^{4,11}]undecan-6-yl (2Z)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       9.266  -0.515   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.099   0.489   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.645  -0.019   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.478   0.985   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.024   0.477   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.738  -1.037   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.905  -2.041   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.311  -3.462   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.776  -3.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.422  -1.836   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.106  -2.636   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.255  -0.832   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.849   0.589   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.029   1.892   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.748   3.254   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.287   3.312   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.928   4.558   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.647   5.920   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.186   5.978   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.905   7.340   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.444   7.398   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.264   6.094   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.803   6.153   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.545   4.732   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.006   4.674   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.359  -1.532   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   26                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7   10                                                  
CONECT    7    6    8   26                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    6   11   12                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12    5   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   19                                                       
CONECT   26    7    3                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

View in JSmol

Synonyms

Value	Source
(2AS,4abeta,7abeta,7bbeta)-4b-(4-hydroxy-cis-cinnamoyloxy)-6a-methoxyoctahydro-2H-1,7-dioxacyclopenta[CD]indene-2abeta-ol	Generator
(2AS,4abeta,7abeta,7bbeta)-4β-(4-hydroxy-cis-cinnamoyloxy)-6α-methoxyoctahydro-2H-1,7-dioxacyclopenta[CD]indene-2abeta-ol	Generator

Chemical Formula

C₁₉H₂₂O₇

Average Mass

362.3780 Da

Monoisotopic Mass

362.13655 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CO[C@H]1C[C@H]2[C@@H](C[C@@]3(O)CO[C@@H](O1)[C@@H]23)OC(=O)\C=C/C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C19H22O7/c1-23-16-8-13-14(9-19(22)10-24-18(26-16)17(13)19)25-15(21)7-4-11-2-5-12(20)6-3-11/h2-7,13-14,16-18,20,22H,8-10H2,1H3/b7-4-/t13-,14+,16+,17+,18-,19+/m0/s1

InChI Key

IAAABTPANVNWIO-WETUQPGDSA-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 acid esters. These are aromatic compounds containing an ester derivative of coumaric acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acid esters

Alternative Parents

Substituents

Coumaric acid ester
Coumaric acid or derivatives
Cinnamic acid ester
Iridoid-skeleton
Aromatic monoterpenoid
Monoterpenoid
Furopyran
Styrene
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Oxane
Pyran
Cyclic alcohol
Furan
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Acetal
Oxacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organooxygen compound
Carbonyl group
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

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

9420420

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11245385

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,4s,6r,7r,9r,11s)-4-hydroxy-9-methoxy-2,10-dioxatricyclo[5.3.1.0⁴,¹¹]undecan-6-yl (2z)-3-(4-hydroxyphenyl)prop-2-enoate (NP0302598)

MOL for NP0302598 ((1s,4s,6r,7r,9r,11s)-4-hydroxy-9-methoxy-2,10-dioxatricyclo[5.3.1.0⁴,¹¹]undecan-6-yl (2z)-3-(4-hydroxyphenyl)prop-2-enoate)

3D MOL for NP0302598 ((1s,4s,6r,7r,9r,11s)-4-hydroxy-9-methoxy-2,10-dioxatricyclo[5.3.1.0⁴,¹¹]undecan-6-yl (2z)-3-(4-hydroxyphenyl)prop-2-enoate)

3D SDF for NP0302598 ((1s,4s,6r,7r,9r,11s)-4-hydroxy-9-methoxy-2,10-dioxatricyclo[5.3.1.0⁴,¹¹]undecan-6-yl (2z)-3-(4-hydroxyphenyl)prop-2-enoate)

3D-SDF for NP0302598 ((1s,4s,6r,7r,9r,11s)-4-hydroxy-9-methoxy-2,10-dioxatricyclo[5.3.1.0⁴,¹¹]undecan-6-yl (2z)-3-(4-hydroxyphenyl)prop-2-enoate)

PDB for NP0302598 ((1s,4s,6r,7r,9r,11s)-4-hydroxy-9-methoxy-2,10-dioxatricyclo[5.3.1.0⁴,¹¹]undecan-6-yl (2z)-3-(4-hydroxyphenyl)prop-2-enoate)

3D PDB for NP0302598 ((1s,4s,6r,7r,9r,11s)-4-hydroxy-9-methoxy-2,10-dioxatricyclo[5.3.1.0⁴,¹¹]undecan-6-yl (2z)-3-(4-hydroxyphenyl)prop-2-enoate)

SMILES for NP0302598 ((1s,4s,6r,7r,9r,11s)-4-hydroxy-9-methoxy-2,10-dioxatricyclo[5.3.1.0⁴,¹¹]undecan-6-yl (2z)-3-(4-hydroxyphenyl)prop-2-enoate)

INCHI for NP0302598 ((1s,4s,6r,7r,9r,11s)-4-hydroxy-9-methoxy-2,10-dioxatricyclo[5.3.1.0⁴,¹¹]undecan-6-yl (2z)-3-(4-hydroxyphenyl)prop-2-enoate)

Structure for NP0302598 ((1s,4s,6r,7r,9r,11s)-4-hydroxy-9-methoxy-2,10-dioxatricyclo[5.3.1.0⁴,¹¹]undecan-6-yl (2z)-3-(4-hydroxyphenyl)prop-2-enoate)

3D Structure for NP0302598 ((1s,4s,6r,7r,9r,11s)-4-hydroxy-9-methoxy-2,10-dioxatricyclo[5.3.1.0⁴,¹¹]undecan-6-yl (2z)-3-(4-hydroxyphenyl)prop-2-enoate)