NP-MRD: Showing NP-Card for (1s,2r,3r,4r,5r,6r,7s,9r)-4-(acetyloxy)-3-hydroxy-2,6,10,10-tetramethyl-7-{[(2e)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl benzoate (NP0223527)

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Record Information

Version

2.0

Created at

2022-09-06 01:38:50 UTC

Updated at

2022-09-06 01:38:51 UTC

NP-MRD ID

NP0223527

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,3r,4r,5r,6r,7s,9r)-4-(acetyloxy)-3-hydroxy-2,6,10,10-tetramethyl-7-{[(2e)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl benzoate

Description

CHEMBL413453 belongs to the class of organic compounds known as agarofurans. These are organic compounds containing an agarofuran moiety( a three-ring system, with core fragment oxatricyclo[7.2.1.0^{1,6}]Dodec-2-ene). (1s,2r,3r,4r,5r,6r,7s,9r)-4-(acetyloxy)-3-hydroxy-2,6,10,10-tetramethyl-7-{[(2e)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl benzoate is found in Zinowiewia costaricensis. Based on a literature review very few articles have been published on CHEMBL413453.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062203382D          

 41 45  0  0  1  0            999 V2000
    3.2902   -1.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6646   -0.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4885   -0.7505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152   -0.1020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3913   -0.1453    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0182   -0.8878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4724   -1.5765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1934   -0.9383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8439   -1.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6930   -0.2588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0948    0.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5832    0.4298    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2150    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6426    1.2803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0180    2.0150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    2.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9448    3.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2545    2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6298    1.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4537    1.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8291    1.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6530    1.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1016    1.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7262    2.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9023    2.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1003    0.5291    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4934    1.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9420    0.5545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3266    1.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1509    1.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5908    0.6183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5355    2.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0957    2.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4802    3.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3046    3.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7444    2.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599    2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7485   -0.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5372   -0.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -1.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0114   -0.8402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 14 26  1  0  0  0  0
 10 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
  5 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 12 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 10 41  1  0  0  0  0
M  END


  Mrv1652309062203382D          

 41 45  0  0  1  0            999 V2000
    3.2902   -1.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6646   -0.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4885   -0.7505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152   -0.1020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3913   -0.1453    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0182   -0.8878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4724   -1.5765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1934   -0.9383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8439   -1.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6930   -0.2588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0948    0.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5832    0.4298    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2150    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6426    1.2803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0180    2.0150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    2.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9448    3.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2545    2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6298    1.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4537    1.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8291    1.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6530    1.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1016    1.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7262    2.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9023    2.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1003    0.5291    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4934    1.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9420    0.5545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3266    1.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1509    1.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5908    0.6183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5355    2.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0957    2.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4802    3.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3046    3.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7444    2.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599    2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7485   -0.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5372   -0.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -1.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0114   -0.8402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 14 26  1  0  0  0  0
 10 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
  5 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 12 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 10 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0223527

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1[C@@H](O)[C@@H](OC(C)=O)[C@H](OC(=O)C2=CC=CC=C2)[C@@]2(C)[C@H](C[C@@H]3C[C@]12OC3(C)C)OC(=O)\C=C\C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H38O8/c1-20-27(36)28(38-21(2)34)29(40-30(37)23-14-10-7-11-15-23)32(5)25(18-24-19-33(20,32)41-31(24,3)4)39-26(35)17-16-22-12-8-6-9-13-22/h6-17,20,24-25,27-29,36H,18-19H2,1-5H3/b17-16+/t20-,24-,25+,27-,28-,29+,32-,33+/m1/s1

> <INCHI_KEY>
DIKIZDXXAPONTM-BLPDMIMTSA-N

> <FORMULA>
C33H38O8

> <MOLECULAR_WEIGHT>
562.659

> <EXACT_MASS>
562.256668184

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
59.52973617099144

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3R,4R,5R,6R,7S,9R)-4-(acetyloxy)-3-hydroxy-2,6,10,10-tetramethyl-7-{[(2E)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-5-yl benzoate

> <JCHEM_LOGP>
5.360174622333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.762511692905765

> <JCHEM_PKA_STRONGEST_BASIC>
-3.340077385523018

> <JCHEM_POLAR_SURFACE_AREA>
108.36000000000003

> <JCHEM_REFRACTIVITY>
150.72140000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3R,4R,5R,6R,7S,9R)-4-(acetyloxy)-3-hydroxy-2,6,10,10-tetramethyl-7-{[(2E)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-5-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       6.142  -2.854   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.841  -1.482   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       8.379  -1.401   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       6.002  -0.190   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.464  -0.271   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.767  -1.657   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.615  -2.943   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.228  -1.751   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.575  -3.146   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.294  -0.483   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.177   0.245   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.089   0.802   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.401   2.263   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.200   2.390   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.900   3.761   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.063   5.054   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.764   6.425   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.475   4.975   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.176   3.603   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.714   3.525   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.414   2.153   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.952   2.074   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.790   3.367   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.089   4.738   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.551   4.817   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.054   0.988   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.788   2.341   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.625   1.035   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.343   2.398   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.882   2.457   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.703   1.154   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.600   3.820   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.779   5.122   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.496   6.485   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.035   6.544   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.856   5.242   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.138   3.879   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.397  -0.779   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.869  -0.328   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.001  -2.196   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.021  -1.568   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   28                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   26   41                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   38                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   26                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   14   10   27   28                                             
CONECT   27   26                                                            
CONECT   28   26    5   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   32                                                       
CONECT   38   12   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38   10                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₃₈O₈

Average Mass

562.6590 Da

Monoisotopic Mass

562.25667 Da

IUPAC Name

(1S,2R,3R,4R,5R,6R,7S,9R)-4-(acetyloxy)-3-hydroxy-2,6,10,10-tetramethyl-7-{[(2E)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-5-yl benzoate

Traditional Name

(1S,2R,3R,4R,5R,6R,7S,9R)-4-(acetyloxy)-3-hydroxy-2,6,10,10-tetramethyl-7-{[(2E)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-5-yl benzoate

CAS Registry Number

Not Available

SMILES

C[C@@H]1[C@@H](O)[C@@H](OC(C)=O)[C@H](OC(=O)C2=CC=CC=C2)[C@@]2(C)[C@H](C[C@@H]3C[C@]12OC3(C)C)OC(=O)\C=C\C1=CC=CC=C1

InChI Identifier

InChI=1S/C33H38O8/c1-20-27(36)28(38-21(2)34)29(40-30(37)23-14-10-7-11-15-23)32(5)25(18-24-19-33(20,32)41-31(24,3)4)39-26(35)17-16-22-12-8-6-9-13-22/h6-17,20,24-25,27-29,36H,18-19H2,1-5H3/b17-16+/t20-,24-,25+,27-,28-,29+,32-,33+/m1/s1

InChI Key

DIKIZDXXAPONTM-BLPDMIMTSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Zinowiewia costaricensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as agarofurans. These are organic compounds containing an agarofuran moiety( a three-ring system, with core fragment oxatricyclo[7.2.1.0^{1,6}]Dodec-2-ene).

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Agarofurans

Alternative Parents

Substituents

Agarofuran
Cinnamic acid or derivatives
Cinnamic acid ester
Benzoate ester
Benzoic acid or derivatives
Tricarboxylic acid or derivatives
Benzoyl
Styrene
Fatty acid ester
Oxepane
Cyclitol or derivatives
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Tetrahydrofuran
Enoate ester
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Carboxylic acid derivative
Ether
Dialkyl ether
Oxacycle
Organic oxygen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
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	5.36	ChemAxon
pKa (Strongest Acidic)	13.76	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	108.36 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	150.72 m³·mol⁻¹	ChemAxon
Polarizability	59.53 Å³	ChemAxon
Number of Rings	5	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

9528466

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11353531

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2r,3r,4r,5r,6r,7s,9r)-4-(acetyloxy)-3-hydroxy-2,6,10,10-tetramethyl-7-{[(2e)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl benzoate (NP0223527)

MOL for NP0223527 ((1s,2r,3r,4r,5r,6r,7s,9r)-4-(acetyloxy)-3-hydroxy-2,6,10,10-tetramethyl-7-{[(2e)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl benzoate)

3D MOL for NP0223527 ((1s,2r,3r,4r,5r,6r,7s,9r)-4-(acetyloxy)-3-hydroxy-2,6,10,10-tetramethyl-7-{[(2e)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl benzoate)

3D SDF for NP0223527 ((1s,2r,3r,4r,5r,6r,7s,9r)-4-(acetyloxy)-3-hydroxy-2,6,10,10-tetramethyl-7-{[(2e)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl benzoate)

3D-SDF for NP0223527 ((1s,2r,3r,4r,5r,6r,7s,9r)-4-(acetyloxy)-3-hydroxy-2,6,10,10-tetramethyl-7-{[(2e)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl benzoate)

PDB for NP0223527 ((1s,2r,3r,4r,5r,6r,7s,9r)-4-(acetyloxy)-3-hydroxy-2,6,10,10-tetramethyl-7-{[(2e)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl benzoate)

3D PDB for NP0223527 ((1s,2r,3r,4r,5r,6r,7s,9r)-4-(acetyloxy)-3-hydroxy-2,6,10,10-tetramethyl-7-{[(2e)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl benzoate)

SMILES for NP0223527 ((1s,2r,3r,4r,5r,6r,7s,9r)-4-(acetyloxy)-3-hydroxy-2,6,10,10-tetramethyl-7-{[(2e)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl benzoate)

INCHI for NP0223527 ((1s,2r,3r,4r,5r,6r,7s,9r)-4-(acetyloxy)-3-hydroxy-2,6,10,10-tetramethyl-7-{[(2e)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl benzoate)

Structure for NP0223527 ((1s,2r,3r,4r,5r,6r,7s,9r)-4-(acetyloxy)-3-hydroxy-2,6,10,10-tetramethyl-7-{[(2e)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl benzoate)

3D Structure for NP0223527 ((1s,2r,3r,4r,5r,6r,7s,9r)-4-(acetyloxy)-3-hydroxy-2,6,10,10-tetramethyl-7-{[(2e)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl benzoate)