NP-MRD: Showing NP-Card for [3R-(3alpha,4alpha,5alpha,5aalpha,6alpha,9beta,9aalpha,10R*)]-4,10-bis(Acetyloxy)-5a-[(acetyloxy)methyl]-5-(benzoyloxy)octahydro-9-hydroxy-2,2,9-trimethyl-2H-3,9a-methano-1-benzoxepin-6-yl ester 3-phenyl-2-propenoic acid (NP0059596)

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Record Information

Version

2.0

Created at

2022-04-28 04:49:27 UTC

Updated at

2022-04-28 04:49:27 UTC

NP-MRD ID

NP0059596

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[3R-(3alpha,4alpha,5alpha,5aalpha,6alpha,9beta,9aalpha,10R*)]-4,10-bis(Acetyloxy)-5a-[(acetyloxy)methyl]-5-(benzoyloxy)octahydro-9-hydroxy-2,2,9-trimethyl-2H-3,9a-methano-1-benzoxepin-6-yl ester 3-phenyl-2-propenoic acid

Description

(1S,2R,5R,6S,7S,8S,9R,12R)-8,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-2,10,10-trimethyl-5-{[(2E)-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 pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. [3R-(3alpha,4alpha,5alpha,5aalpha,6alpha,9beta,9aalpha,10R*)]-4,10-bis(Acetyloxy)-5a-[(acetyloxy)methyl]-5-(benzoyloxy)octahydro-9-hydroxy-2,2,9-trimethyl-2H-3,9a-methano-1-benzoxepin-6-yl ester 3-phenyl-2-propenoic acid is found in Tripterygium wilfordii . Based on a literature review very few articles have been published on (1S,2R,5R,6S,7S,8S,9R,12R)-8,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-2,10,10-trimethyl-5-{[(2E)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]Dodecan-7-yl benzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282206492D          

 49 53  0  0  1  0            999 V2000
    1.6533    0.4579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349   -0.1234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7422   -0.9113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2846   -1.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4269   -1.5947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0587   -0.8120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8935    0.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210    0.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0289   -0.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7367   -0.5133    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8593   -1.3715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1463   -2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1120   -1.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
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  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
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  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
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  5 15  1  1  0  0  0
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  3 28  1  0  0  0  0
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  2 31  1  0  0  0  0
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  3 45  1  6  0  0  0
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 47 49  1  0  0  0  0
M  END

     RDKit          3D

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 22 65  1  6
 23 66  1  1
 26 67  1  0
 26 68  1  0
 26 69  1  0
 17 61  1  1
 20 62  1  0
 20 63  1  0
 20 64  1  0
  7 55  1  6
 12 56  1  0
 13 57  1  0
 14 58  1  0
 15 59  1  0
 16 60  1  0
 42 85  1  0
 43 86  1  0
 45 87  1  0
 46 88  1  0
 47 89  1  0
 48 90  1  0
 49 91  1  0
M  END


  Mrv1652304282206492D          

 49 53  0  0  1  0            999 V2000
    1.6533    0.4579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349   -0.1234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7422   -0.9113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2846   -1.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4269   -1.5947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0587   -0.8120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8935    0.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210    0.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0289   -0.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7367   -0.5133    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8593   -1.3715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1463   -2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5225   -2.8790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744   -2.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5415   -1.8076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3431   -1.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4716   -2.8825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558   -1.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2089   -2.5995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8344   -3.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1171   -4.0316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5118   -4.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3346   -4.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7983   -4.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4393   -5.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6165   -5.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1528   -4.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5839   -0.9367    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0332   -0.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601    0.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8353    0.5561    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1564    1.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3666    1.3028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2963   -1.6746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2995   -1.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9639   -2.1628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7811   -0.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4117   -0.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2214    0.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4310    0.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2407    1.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8407    2.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6311    2.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8214    1.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219   -1.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6160   -1.3121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2673   -2.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4888   -2.9255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1120   -1.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  5 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  4 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 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
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
  3 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
  2 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  6  0  0  0
 28 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 39 44  1  0  0  0  0
  3 45  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0059596

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC[C@@]12[C@@H](CC[C@@](C)(O)[C@]11OC(C)(C)[C@@H]([C@H]1OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(=O)C1=CC=CC=C1)OC(=O)\C=C\C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H42O12/c1-22(38)44-21-36-27(47-28(41)18-17-25-13-9-7-10-14-25)19-20-35(6,43)37(36)31(46-24(3)40)29(34(4,5)49-37)30(45-23(2)39)32(36)48-33(42)26-15-11-8-12-16-26/h7-18,27,29-32,43H,19-21H2,1-6H3/b18-17+/t27-,29-,30+,31-,32-,35-,36+,37+/m1/s1

> <INCHI_KEY>
UDXYHPQSBQBTAQ-ADNCBDDKSA-N

> <FORMULA>
C37H42O12

> <MOLECULAR_WEIGHT>
678.731

> <EXACT_MASS>
678.267626792

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
69.3454393601347

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5R,6S,7S,8S,9R,12R)-8,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-2,10,10-trimethyl-5-{[(2E)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl benzoate

> <ALOGPS_LOGP>
3.89

> <JCHEM_LOGP>
4.063433672333335

> <ALOGPS_LOGS>
-5.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.754494365092622

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3435841647084867

> <JCHEM_POLAR_SURFACE_AREA>
160.95999999999998

> <JCHEM_REFRACTIVITY>
171.96639999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5R,6S,7S,8S,9R,12R)-8,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-2,10,10-trimethyl-5-{[(2E)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  O   UNK     0       3.086   0.855   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.359  -0.230   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.119  -1.701   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.265  -3.103   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.664  -2.977   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.976  -1.516   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.668   0.066   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.786   1.435   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.054  -0.130   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.242  -0.958   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.471  -2.560   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.140  -3.957   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.842  -5.374   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.326  -4.396   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.011  -3.374   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.641  -3.616   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.880  -5.381   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.971  -2.686   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.123  -4.852   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.424  -6.586   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.085  -7.526   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.689  -7.616   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.225  -7.504   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.090  -8.777   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.420 -10.164   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.884 -10.277   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.018  -9.003   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.690  -1.749   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.529  -0.442   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.832   0.944   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.292   1.038   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.892   2.598   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.418   2.432   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       8.020  -3.126   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       9.892  -2.697   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      11.133  -4.037   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      10.791  -1.223   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.968  -0.112   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.613   1.387   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.138   1.828   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.783   3.327   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.903   4.384   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.378   3.942   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.733   2.444   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.761  -2.718   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       8.617  -2.449   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       9.832  -3.820   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      10.246  -5.461   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      11.409  -2.926   0.000  0.00  0.00           C+0
CONECT    1    2    7                                                       
CONECT    2    1    3   10   31                                             
CONECT    3    2    4   28   45                                             
CONECT    4    3    5   19                                                  
CONECT    5    4    6   15                                                  
CONECT    6    5    7   10                                                  
CONECT    7    6    1    8    9                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    6    2   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    5   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19    4   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28    3   29   34                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30    2   32   33                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   28   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   39                                                       
CONECT   45    3   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

View in JSmol

Synonyms

Value	Source
(1S,2R,5R,6S,7S,8S,9R,12R)-8,12-Bis(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-2,10,10-trimethyl-5-{[(2E)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0,]dodecan-7-yl benzoic acid	Generator

Chemical Formula

C₃₇H₄₂O₁₂

Average Mass

678.7310 Da

Monoisotopic Mass

678.26763 Da

IUPAC Name

(1S,2R,5R,6S,7S,8S,9R,12R)-8,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-2,10,10-trimethyl-5-{[(2E)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl benzoate

Traditional Name

(1S,2R,5R,6S,7S,8S,9R,12R)-8,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-2,10,10-trimethyl-5-{[(2E)-3-phenylprop-2-enoyl]oxy}-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl benzoate

CAS Registry Number

Not Available

SMILES

CC(=O)OC[C@@]12[C@@H](CC[C@@](C)(O)[C@]11OC(C)(C)[C@@H]([C@H]1OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(=O)C1=CC=CC=C1)OC(=O)\C=C\C1=CC=CC=C1

InChI Identifier

InChI=1S/C37H42O12/c1-22(38)44-21-36-27(47-28(41)18-17-25-13-9-7-10-14-25)19-20-35(6,43)37(36)31(46-24(3)40)29(34(4,5)49-37)30(45-23(2)39)32(36)48-33(42)26-15-11-8-12-16-26/h7-18,27,29-32,43H,19-21H2,1-6H3/b18-17+/t27-,29-,30+,31-,32-,35-,36+,37+/m1/s1

InChI Key

UDXYHPQSBQBTAQ-ADNCBDDKSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Tripterygium wilfordii	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
Sesquiterpenoid
Agarofuran
Cinnamic acid ester
Cinnamic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Styrene
Benzoyl
Oxepane
Fatty acid ester
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	3.89	ALOGPS
logP	4.06	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	13.75	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	160.96 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	171.97 m³·mol⁻¹	ChemAxon
Polarizability	69.35 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

162999801

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for [3R-(3alpha,4alpha,5alpha,5aalpha,6alpha,9beta,9aalpha,10R*)]-4,10-bis(Acetyloxy)-5a-[(acetyloxy)methyl]-5-(benzoyloxy)octahydro-9-hydroxy-2,2,9-trimethyl-2H-3,9a-methano-1-benzoxepin-6-yl ester 3-phenyl-2-propenoic acid (NP0059596)

MOL for NP0059596 ([3R-(3alpha,4alpha,5alpha,5aalpha,6alpha,9beta,9aalpha,10R*)]-4,10-bis(Acetyloxy)-5a-[(acetyloxy)methyl]-5-(benzoyloxy)octahydro-9-hydroxy-2,2,9-trimethyl-2H-3,9a-methano-1-benzoxepin-6-yl ester 3-phenyl-2-propenoic acid)

3D MOL for NP0059596 ([3R-(3alpha,4alpha,5alpha,5aalpha,6alpha,9beta,9aalpha,10R*)]-4,10-bis(Acetyloxy)-5a-[(acetyloxy)methyl]-5-(benzoyloxy)octahydro-9-hydroxy-2,2,9-trimethyl-2H-3,9a-methano-1-benzoxepin-6-yl ester 3-phenyl-2-propenoic acid)

3D SDF for NP0059596 ([3R-(3alpha,4alpha,5alpha,5aalpha,6alpha,9beta,9aalpha,10R*)]-4,10-bis(Acetyloxy)-5a-[(acetyloxy)methyl]-5-(benzoyloxy)octahydro-9-hydroxy-2,2,9-trimethyl-2H-3,9a-methano-1-benzoxepin-6-yl ester 3-phenyl-2-propenoic acid)

3D-SDF for NP0059596 ([3R-(3alpha,4alpha,5alpha,5aalpha,6alpha,9beta,9aalpha,10R*)]-4,10-bis(Acetyloxy)-5a-[(acetyloxy)methyl]-5-(benzoyloxy)octahydro-9-hydroxy-2,2,9-trimethyl-2H-3,9a-methano-1-benzoxepin-6-yl ester 3-phenyl-2-propenoic acid)

PDB for NP0059596 ([3R-(3alpha,4alpha,5alpha,5aalpha,6alpha,9beta,9aalpha,10R*)]-4,10-bis(Acetyloxy)-5a-[(acetyloxy)methyl]-5-(benzoyloxy)octahydro-9-hydroxy-2,2,9-trimethyl-2H-3,9a-methano-1-benzoxepin-6-yl ester 3-phenyl-2-propenoic acid)

3D PDB for NP0059596 ([3R-(3alpha,4alpha,5alpha,5aalpha,6alpha,9beta,9aalpha,10R*)]-4,10-bis(Acetyloxy)-5a-[(acetyloxy)methyl]-5-(benzoyloxy)octahydro-9-hydroxy-2,2,9-trimethyl-2H-3,9a-methano-1-benzoxepin-6-yl ester 3-phenyl-2-propenoic acid)

SMILES for NP0059596 ([3R-(3alpha,4alpha,5alpha,5aalpha,6alpha,9beta,9aalpha,10R*)]-4,10-bis(Acetyloxy)-5a-[(acetyloxy)methyl]-5-(benzoyloxy)octahydro-9-hydroxy-2,2,9-trimethyl-2H-3,9a-methano-1-benzoxepin-6-yl ester 3-phenyl-2-propenoic acid)

INCHI for NP0059596 ([3R-(3alpha,4alpha,5alpha,5aalpha,6alpha,9beta,9aalpha,10R*)]-4,10-bis(Acetyloxy)-5a-[(acetyloxy)methyl]-5-(benzoyloxy)octahydro-9-hydroxy-2,2,9-trimethyl-2H-3,9a-methano-1-benzoxepin-6-yl ester 3-phenyl-2-propenoic acid)

Structure for NP0059596 ([3R-(3alpha,4alpha,5alpha,5aalpha,6alpha,9beta,9aalpha,10R*)]-4,10-bis(Acetyloxy)-5a-[(acetyloxy)methyl]-5-(benzoyloxy)octahydro-9-hydroxy-2,2,9-trimethyl-2H-3,9a-methano-1-benzoxepin-6-yl ester 3-phenyl-2-propenoic acid)

3D Structure for NP0059596 ([3R-(3alpha,4alpha,5alpha,5aalpha,6alpha,9beta,9aalpha,10R*)]-4,10-bis(Acetyloxy)-5a-[(acetyloxy)methyl]-5-(benzoyloxy)octahydro-9-hydroxy-2,2,9-trimethyl-2H-3,9a-methano-1-benzoxepin-6-yl ester 3-phenyl-2-propenoic acid)