NP-MRD: Showing NP-Card for [3R-(3alpha,5alpha,5aalpha,6alpha,9beta,9aalpha,10R*)]-10-(Acetyloxy)-5a-[(acetyloxy)methyl]-5-(benzoyloxy)octahydro-9-hydroxy-2,2,9-trimethyl-4-oxo-2H-3,9a-methano-1-benzoxepin-6-yl ester 3-phenyl-2-propenoic acid (NP0059603)

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Record Information

Version

2.0

Created at

2022-04-28 04:49:48 UTC

Updated at

2022-04-28 04:49:48 UTC

NP-MRD ID

NP0059603

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

(1S,2S,5S,6R,7S,9R,12S)-12-(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-2,10,10-trimethyl-8-oxo-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 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). [3R-(3alpha,5alpha,5aalpha,6alpha,9beta,9aalpha,10R*)]-10-(Acetyloxy)-5a-[(acetyloxy)methyl]-5-(benzoyloxy)octahydro-9-hydroxy-2,2,9-trimethyl-4-oxo-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,2S,5S,6R,7S,9R,12S)-12-(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-2,10,10-trimethyl-8-oxo-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          

 46 50  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  1  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  0  0  0  0  0  0  0  0  0  0
    0.5269   -1.5345    0.0000 O   0  0  0  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
    0.3510    0.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0467   -0.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4330   -2.9295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1587   -2.5931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  1  0  0  0
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  3 42  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
M  END

     RDKit          3D

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  1  2  1  0
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M  END


  Mrv1652304282206492D          

 46 50  0  0  1  0            999 V2000
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    0.5269   -1.5345    0.0000 O   0  0  0  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
    0.3510    0.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0467   -0.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7367   -0.5133    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8712   -1.3545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2313   -2.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4330   -2.9295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4383   -2.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1587   -2.5931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7252   -3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9750   -3.9513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3508   -4.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1753   -4.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6114   -4.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2229   -5.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3984   -5.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9623   -4.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5839   -0.9367    0.0000 C   0  0  2  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  1  0  0  0  0  0  0  0  0  0
    3.1642    1.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3581    1.3061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3051   -1.6557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2969   -1.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9283   -2.1568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7691   -0.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5131   -0.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4888    0.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7626    1.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7383    1.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4404    2.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1666    1.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1909    1.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6183   -1.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6045   -1.2630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2260   -2.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4125   -2.9068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0842   -1.5682    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  2  0  0  0  0
  7  5  1  1  0  0  0
  7  8  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  4 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 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
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  2 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  1  0  0  0
 25 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 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
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
  3 42  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0059603

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

> <INCHI_IDENTIFIER>
InChI=1S/C35H38O11/c1-21(36)42-20-34-25(44-26(38)17-16-23-12-8-6-9-13-23)18-19-33(5,41)35(34)29(43-22(2)37)27(32(3,4)46-35)28(39)30(34)45-31(40)24-14-10-7-11-15-24/h6-17,25,27,29-30,41H,18-20H2,1-5H3/b17-16+/t25-,27+,29-,30+,33-,34+,35-/m0/s1

> <INCHI_KEY>
CTRWBXOZUNMXCL-FWSHZJRJSA-N

> <FORMULA>
C35H38O11

> <MOLECULAR_WEIGHT>
634.678

> <EXACT_MASS>
634.241412044

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
64.87543809409796

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
4.220839244

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.805694228207606

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.090361735534824

> <JCHEM_PKA_STRONGEST_BASIC>
-3.34414135274554

> <JCHEM_POLAR_SURFACE_AREA>
151.73

> <JCHEM_REFRACTIVITY>
162.17199999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,6R,7S,9R,12S)-12-(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-2,10,10-trimethyl-8-oxo-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  O   UNK     0       0.984  -2.864   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.976  -1.516   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.668   0.066   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.655   1.348   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.087  -0.319   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.242  -0.958   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.493  -2.528   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.298  -3.985   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.675  -5.468   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.818  -4.780   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.029  -4.840   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.220  -6.534   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.820  -7.376   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.388  -7.633   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.927  -7.582   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.741  -8.889   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.016 -10.248   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.477 -10.299   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.663  -8.991   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.690  -1.749   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.529  -0.442   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.832   0.944   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.292   1.038   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.907   2.574   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.402   2.438   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       8.036  -3.091   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       9.888  -2.653   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      11.066  -4.026   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      10.769  -1.142   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.158  -0.285   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.112   1.255   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.757   1.985   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.712   3.524   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.022   4.333   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.378   3.603   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.423   2.064   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.754  -2.710   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       8.595  -2.358   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       9.755  -3.775   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      10.103  -5.426   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      11.357  -2.927   0.000  0.00  0.00           C+0
CONECT    1    2    8                                                       
CONECT    2    1    3   11   28                                             
CONECT    3    2    4   25   42                                             
CONECT    4    3    5   16                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   11                                                  
CONECT    8    7    1    9   10                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    7    2   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    4   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25    3   26   31                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27    2   29   30                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   25   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   36                                                       
CONECT   42    3   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₃₅H₃₈O₁₁

Average Mass

634.6780 Da

Monoisotopic Mass

634.24141 Da

IUPAC Name

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

Traditional Name

(1S,2S,5S,6R,7S,9R,12S)-12-(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-2,10,10-trimethyl-8-oxo-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(=O)[C@H]2OC(=O)C1=CC=CC=C1)OC(=O)\C=C\C1=CC=CC=C1

InChI Identifier

InChI=1S/C35H38O11/c1-21(36)42-20-34-25(44-26(38)17-16-23-12-8-6-9-13-23)18-19-33(5,41)35(34)29(43-22(2)37)27(32(3,4)46-35)28(39)30(34)45-31(40)24-14-10-7-11-15-24/h6-17,25,27,29-30,41H,18-20H2,1-5H3/b17-16+/t25-,27+,29-,30+,33-,34+,35-/m0/s1

InChI Key

CTRWBXOZUNMXCL-FWSHZJRJSA-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 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 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
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid derivative
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	3.5	ALOGPS
logP	4.22	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	11.09	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	151.73 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	162.17 m³·mol⁻¹	ChemAxon
Polarizability	64.88 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

162998824

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for [3R-(3alpha,5alpha,5aalpha,6alpha,9beta,9aalpha,10R*)]-10-(Acetyloxy)-5a-[(acetyloxy)methyl]-5-(benzoyloxy)octahydro-9-hydroxy-2,2,9-trimethyl-4-oxo-2H-3,9a-methano-1-benzoxepin-6-yl ester 3-phenyl-2-propenoic acid (NP0059603)

MOL for NP0059603 ([3R-(3alpha,5alpha,5aalpha,6alpha,9beta,9aalpha,10R*)]-10-(Acetyloxy)-5a-[(acetyloxy)methyl]-5-(benzoyloxy)octahydro-9-hydroxy-2,2,9-trimethyl-4-oxo-2H-3,9a-methano-1-benzoxepin-6-yl ester 3-phenyl-2-propenoic acid)

3D MOL for NP0059603 ([3R-(3alpha,5alpha,5aalpha,6alpha,9beta,9aalpha,10R*)]-10-(Acetyloxy)-5a-[(acetyloxy)methyl]-5-(benzoyloxy)octahydro-9-hydroxy-2,2,9-trimethyl-4-oxo-2H-3,9a-methano-1-benzoxepin-6-yl ester 3-phenyl-2-propenoic acid)

3D SDF for NP0059603 ([3R-(3alpha,5alpha,5aalpha,6alpha,9beta,9aalpha,10R*)]-10-(Acetyloxy)-5a-[(acetyloxy)methyl]-5-(benzoyloxy)octahydro-9-hydroxy-2,2,9-trimethyl-4-oxo-2H-3,9a-methano-1-benzoxepin-6-yl ester 3-phenyl-2-propenoic acid)

3D-SDF for NP0059603 ([3R-(3alpha,5alpha,5aalpha,6alpha,9beta,9aalpha,10R*)]-10-(Acetyloxy)-5a-[(acetyloxy)methyl]-5-(benzoyloxy)octahydro-9-hydroxy-2,2,9-trimethyl-4-oxo-2H-3,9a-methano-1-benzoxepin-6-yl ester 3-phenyl-2-propenoic acid)

PDB for NP0059603 ([3R-(3alpha,5alpha,5aalpha,6alpha,9beta,9aalpha,10R*)]-10-(Acetyloxy)-5a-[(acetyloxy)methyl]-5-(benzoyloxy)octahydro-9-hydroxy-2,2,9-trimethyl-4-oxo-2H-3,9a-methano-1-benzoxepin-6-yl ester 3-phenyl-2-propenoic acid)

3D PDB for NP0059603 ([3R-(3alpha,5alpha,5aalpha,6alpha,9beta,9aalpha,10R*)]-10-(Acetyloxy)-5a-[(acetyloxy)methyl]-5-(benzoyloxy)octahydro-9-hydroxy-2,2,9-trimethyl-4-oxo-2H-3,9a-methano-1-benzoxepin-6-yl ester 3-phenyl-2-propenoic acid)

SMILES for NP0059603 ([3R-(3alpha,5alpha,5aalpha,6alpha,9beta,9aalpha,10R*)]-10-(Acetyloxy)-5a-[(acetyloxy)methyl]-5-(benzoyloxy)octahydro-9-hydroxy-2,2,9-trimethyl-4-oxo-2H-3,9a-methano-1-benzoxepin-6-yl ester 3-phenyl-2-propenoic acid)

INCHI for NP0059603 ([3R-(3alpha,5alpha,5aalpha,6alpha,9beta,9aalpha,10R*)]-10-(Acetyloxy)-5a-[(acetyloxy)methyl]-5-(benzoyloxy)octahydro-9-hydroxy-2,2,9-trimethyl-4-oxo-2H-3,9a-methano-1-benzoxepin-6-yl ester 3-phenyl-2-propenoic acid)

Structure for NP0059603 ([3R-(3alpha,5alpha,5aalpha,6alpha,9beta,9aalpha,10R*)]-10-(Acetyloxy)-5a-[(acetyloxy)methyl]-5-(benzoyloxy)octahydro-9-hydroxy-2,2,9-trimethyl-4-oxo-2H-3,9a-methano-1-benzoxepin-6-yl ester 3-phenyl-2-propenoic acid)

3D Structure for NP0059603 ([3R-(3alpha,5alpha,5aalpha,6alpha,9beta,9aalpha,10R*)]-10-(Acetyloxy)-5a-[(acetyloxy)methyl]-5-(benzoyloxy)octahydro-9-hydroxy-2,2,9-trimethyl-4-oxo-2H-3,9a-methano-1-benzoxepin-6-yl ester 3-phenyl-2-propenoic acid)