NP-MRD: Showing NP-Card for 12-(acetyloxy)-2,6,10,10-tetramethyl-8-[(2-methylbutanoyl)oxy]-5-[(3-phenylprop-2-enoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate (NP0204288)

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Record Information

Version

2.0

Created at

2022-09-04 23:55:58 UTC

Updated at

2022-09-04 23:55:58 UTC

NP-MRD ID

NP0204288

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12-(acetyloxy)-2,6,10,10-tetramethyl-8-[(2-methylbutanoyl)oxy]-5-[(3-phenylprop-2-enoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate

Description

12-(Acetyloxy)-2,6,10,10-tetramethyl-8-[(2-methylbutanoyl)oxy]-5-[(3-phenylprop-2-enoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]Dodecan-7-yl benzoate 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). 12-(acetyloxy)-2,6,10,10-tetramethyl-8-[(2-methylbutanoyl)oxy]-5-[(3-phenylprop-2-enoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate is found in Celastrus orbiculatus. 12-(Acetyloxy)-2,6,10,10-tetramethyl-8-[(2-methylbutanoyl)oxy]-5-[(3-phenylprop-2-enoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]Dodecan-7-yl benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004151516382D          

 47 51  0  0  0  0            999 V2000
   -2.1819    4.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6812    3.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8291    3.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7175    4.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3380    3.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8657    2.3387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5531    2.8530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4269    2.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2846    2.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4625    3.4046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2113    4.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6128    4.9342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9622    4.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6942    5.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2360    6.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0457    5.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3137    5.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7719    4.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7422    1.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5839    1.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0332    1.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601    0.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8353    0.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8317   -0.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    0.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6533    0.3671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4406    0.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0587    1.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7367    1.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9706    3.2765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3220    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1413    2.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6348    1.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3090    0.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4897    0.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9962    1.3420    0.0000 C   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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  8 31  1  0  0  0  0
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 34 35  2  0  0  0  0
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 42 47  1  0  0  0  0
M  END

     RDKit          3D

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 45 91  1  0
 46 92  1  0
 47 93  1  0
M  END


  Mrv1533004151516382D          

 47 51  0  0  0  0            999 V2000
   -2.1819    4.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6812    3.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8291    3.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7175    4.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3380    3.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8657    2.3387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5531    2.8530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4269    2.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2846    2.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4625    3.4046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2113    4.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6128    4.9342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9622    4.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6942    5.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2360    6.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0457    5.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3137    5.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7719    4.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7422    1.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4278    2.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5839    1.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0332    1.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601    0.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8353    0.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8317   -0.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    0.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6533    0.3671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8935    0.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4406    0.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0490    0.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0587    1.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7367    1.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9797    2.1087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7366    2.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9706    3.2765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8859    3.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5213    1.9360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4348    1.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0218    1.3280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9831    2.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8285    2.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3220    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1413    2.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6348    1.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3090    0.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4897    0.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9962    1.3420    0.0000 C   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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
  8 31  1  0  0  0  0
 31 32  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 21 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 40 38  1  4  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 42 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0204288

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(=O)OC1C2C(OC(C)=O)C3(OC2(C)C)C(C)CCC(OC(=O)C=CC2=CC=CC=C2)C3(C)C1OC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C38H46O9/c1-8-23(2)34(41)45-31-30-32(43-25(4)39)38(47-36(30,5)6)24(3)19-21-28(44-29(40)22-20-26-15-11-9-12-16-26)37(38,7)33(31)46-35(42)27-17-13-10-14-18-27/h9-18,20,22-24,28,30-33H,8,19,21H2,1-7H3

> <INCHI_KEY>
YNZFPBWLANBKMU-UHFFFAOYSA-N

> <FORMULA>
C38H46O9

> <MOLECULAR_WEIGHT>
646.777

> <EXACT_MASS>
646.314183061

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
69.76761725961626

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12-(acetyloxy)-2,6,10,10-tetramethyl-8-[(2-methylbutanoyl)oxy]-5-[(3-phenylprop-2-enoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate

> <ALOGPS_LOGP>
6.08

> <JCHEM_LOGP>
7.750469973999999

> <ALOGPS_LOGS>
-6.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2314507341258

> <JCHEM_POLAR_SURFACE_AREA>
114.43

> <JCHEM_REFRACTIVITY>
173.31449999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.73e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-(acetyloxy)-2,6,10,10-tetramethyl-8-[(2-methylbutanoyl)oxy]-5-[(3-phenylprop-2-enoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-15         0                                  
HETATM    1  C   UNK     0      -4.073   8.408   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.138   7.153   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.548   7.082   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.339   8.698   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.631   5.650   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.616   4.366   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       1.032   5.326   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.664   4.517   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.265   4.643   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.597   6.355   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.128   8.113   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.011   9.210   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.529   8.859   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.029  10.316   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.040  11.477   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.552  11.182   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.052   9.725   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.041   8.564   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.119   3.241   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.399   4.409   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.690   3.289   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.529   1.982   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.832   0.596   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.292   0.502   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.286  -1.086   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.359   1.770   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.086   0.685   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.668   1.474   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.822   0.117   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.091   1.741   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.976   3.056   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.242   2.498   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.695   3.936   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.242   5.582   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.812   6.116   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.520   7.063   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       8.440   3.614   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      10.145   3.643   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      11.241   2.479   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      11.168   4.967   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.746   5.154   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.668   3.920   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      15.197   4.101   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      16.118   2.867   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      15.510   1.452   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.981   1.271   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.060   2.505   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   31                                                  
CONECT    9    8   10   19                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19    9   20   21   26                                             
CONECT   20   19                                                            
CONECT   21   19   22   37                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   19   27   32                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28    8   32                                                  
CONECT   32   31   26   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   21   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   42                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  102    0
END

View in JSmol

Synonyms

Value	Source
12-(Acetyloxy)-2,6,10,10-tetramethyl-8-[(2-methylbutanoyl)oxy]-5-[(3-phenylprop-2-enoyl)oxy]-11-oxatricyclo[7.2.1.0,]dodecan-7-yl benzoic acid	Generator
12-(Acetyloxy)-2,6,10,10-tetramethyl-8-[(2-methylbutanoyl)oxy]-5-[(3-phenylprop-2-enoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoic acid	Generator

Chemical Formula

C₃₈H₄₆O₉

Average Mass

646.7770 Da

Monoisotopic Mass

646.31418 Da

IUPAC Name

12-(acetyloxy)-2,6,10,10-tetramethyl-8-[(2-methylbutanoyl)oxy]-5-[(3-phenylprop-2-enoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate

Traditional Name

12-(acetyloxy)-2,6,10,10-tetramethyl-8-[(2-methylbutanoyl)oxy]-5-[(3-phenylprop-2-enoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate

CAS Registry Number

Not Available

SMILES

CCC(C)C(=O)OC1C2C(OC(C)=O)C3(OC2(C)C)C(C)CCC(OC(=O)C=CC2=CC=CC=C2)C3(C)C1OC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C38H46O9/c1-8-23(2)34(41)45-31-30-32(43-25(4)39)38(47-36(30,5)6)24(3)19-21-28(44-29(40)22-20-26-15-11-9-12-16-26)37(38,7)33(31)46-35(42)27-17-13-10-14-18-27/h9-18,20,22-24,28,30-33H,8,19,21H2,1-7H3

InChI Key

YNZFPBWLANBKMU-UHFFFAOYSA-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
Celastrus orbiculatus	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
Tetracarboxylic acid or derivatives
Cinnamic acid or derivatives
Cinnamic acid ester
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Styrene
Fatty acid ester
Oxepane
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Carboxylic acid ester
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Organic oxygen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
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	6.08	ALOGPS
logP	7.75	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	114.43 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	173.31 m³·mol⁻¹	ChemAxon
Polarizability	69.77 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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72754591

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 12-(acetyloxy)-2,6,10,10-tetramethyl-8-[(2-methylbutanoyl)oxy]-5-[(3-phenylprop-2-enoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate (NP0204288)

MOL for NP0204288 (12-(acetyloxy)-2,6,10,10-tetramethyl-8-[(2-methylbutanoyl)oxy]-5-[(3-phenylprop-2-enoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

3D MOL for NP0204288 (12-(acetyloxy)-2,6,10,10-tetramethyl-8-[(2-methylbutanoyl)oxy]-5-[(3-phenylprop-2-enoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

3D SDF for NP0204288 (12-(acetyloxy)-2,6,10,10-tetramethyl-8-[(2-methylbutanoyl)oxy]-5-[(3-phenylprop-2-enoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

3D-SDF for NP0204288 (12-(acetyloxy)-2,6,10,10-tetramethyl-8-[(2-methylbutanoyl)oxy]-5-[(3-phenylprop-2-enoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

PDB for NP0204288 (12-(acetyloxy)-2,6,10,10-tetramethyl-8-[(2-methylbutanoyl)oxy]-5-[(3-phenylprop-2-enoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

3D PDB for NP0204288 (12-(acetyloxy)-2,6,10,10-tetramethyl-8-[(2-methylbutanoyl)oxy]-5-[(3-phenylprop-2-enoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

SMILES for NP0204288 (12-(acetyloxy)-2,6,10,10-tetramethyl-8-[(2-methylbutanoyl)oxy]-5-[(3-phenylprop-2-enoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

INCHI for NP0204288 (12-(acetyloxy)-2,6,10,10-tetramethyl-8-[(2-methylbutanoyl)oxy]-5-[(3-phenylprop-2-enoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

Structure for NP0204288 (12-(acetyloxy)-2,6,10,10-tetramethyl-8-[(2-methylbutanoyl)oxy]-5-[(3-phenylprop-2-enoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

3D Structure for NP0204288 (12-(acetyloxy)-2,6,10,10-tetramethyl-8-[(2-methylbutanoyl)oxy]-5-[(3-phenylprop-2-enoyl)oxy]-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)