NP-MRD: Showing NP-Card for [3,4,5,7,8,12-hexakis(acetyloxy)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-6-yl]methyl acetate (NP0270540)

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Record Information

Version

2.0

Created at

2022-09-08 16:30:43 UTC

Updated at

2022-09-08 16:30:43 UTC

NP-MRD ID

NP0270540

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[3,4,5,7,8,12-hexakis(acetyloxy)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-6-yl]methyl acetate

Description

[3,4,5,7,8,12-Hexakis(acetyloxy)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]Dodecan-6-yl]methyl acetate 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). [3,4,5,7,8,12-hexakis(acetyloxy)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-6-yl]methyl acetate is found in Tripterygium wilfordii. [3,4,5,7,8,12-Hexakis(acetyloxy)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]Dodecan-6-yl]methyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201500232D          

 44 46  0  0  0  0            999 V2000
    2.7037    2.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9588    1.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7894    1.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9943    2.3547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0281    3.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6709    3.8111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5150    3.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1332    0.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9927    1.0591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8062    1.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2005    2.2114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6390    1.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6590    0.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5045   -0.7202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3018   -1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1751   -1.5738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385   -2.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8281    0.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1806   -0.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851   -0.7330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6463   -1.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4774   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3610   -0.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3498   -1.6606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1502   -2.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5638   -3.2313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5138   -3.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7184   -0.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7383   -1.2710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1959   -1.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0061   -1.0378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7248   -2.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0509   -0.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4154    0.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7079    1.4538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9575    1.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6042    1.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0845    1.1179    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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  3  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 13  1  0  0  0  0
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 35 40  1  0  0  0  0
  2 40  1  0  0  0  0
 18 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 34 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END

     RDKit          3D

 84 86  0  0  0  0  0  0  0  0999 V2000
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    0.5455   -2.8286   -3.7932 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0072   -0.4244   -0.3970 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.7022   -2.1372   -0.0373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1538   -3.0458    0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2464    2.7403    0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5397    3.2730   -0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6443    3.0941    1.3717 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4818   -0.3075    0.1529 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004201500232D          

 44 46  0  0  0  0            999 V2000
    2.7037    2.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9588    1.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7894    1.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9943    2.3547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0281    3.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6709    3.8111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5150    3.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1332    0.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9927    1.0591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8062    1.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2005    2.2114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6390    1.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1751   -1.5738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385   -2.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8281    0.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1806   -0.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851   -0.7330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6463   -1.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4774   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3610   -0.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4117   -0.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3498   -1.6606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1502   -2.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5638   -3.2313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5138   -3.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7184   -0.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7383   -1.2710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1959   -1.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0061   -1.0378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7248   -2.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1508    0.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8101    0.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4677   -0.2537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7733   -0.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2823   -1.4740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509   -0.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4154    0.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7079    1.4538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9575    1.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6042    1.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0845    1.1179    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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 35 40  1  0  0  0  0
  2 40  1  0  0  0  0
 18 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 34 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0270540

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C2(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3C(OC(C)=O)C12OC3(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H40O15/c1-12-21(38-14(3)31)23(40-16(5)33)26(43-19(8)36)28(11-37-13(2)30)25(42-18(7)35)22(39-15(4)32)20-24(41-17(6)34)29(12,28)44-27(20,9)10/h12,20-26H,11H2,1-10H3

> <INCHI_KEY>
XFTINJUPWJWGQJ-UHFFFAOYSA-N

> <FORMULA>
C29H40O15

> <MOLECULAR_WEIGHT>
628.624

> <EXACT_MASS>
628.236720588

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
61.464387889800264

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3,4,5,7,8,12-hexakis(acetyloxy)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-6-yl]methyl acetate

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
-0.6502059750000013

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.231165992679917

> <JCHEM_POLAR_SURFACE_AREA>
193.32999999999998

> <JCHEM_REFRACTIVITY>
140.27880000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3,4,5,7,8,12-hexakis(acetyloxy)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-6-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0       5.047   4.435   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.523   2.905   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.074   2.762   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       7.456   4.395   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.519   6.052   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       8.719   7.114   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.561   7.337   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.715   1.354   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.320   1.977   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      10.838   2.718   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      11.574   4.128   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      12.393   2.254   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.830   0.086   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.408  -1.344   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.897  -2.665   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      11.527  -2.938   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      10.339  -4.255   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.279   0.223   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.937  -1.202   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.439  -1.368   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.673  -2.562   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.358  -4.207   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      10.007  -1.417   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.502  -1.201   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.386  -3.100   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.014  -4.819   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.919  -6.032   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.692  -6.309   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.208  -1.443   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.378  -2.373   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.366  -2.545   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.878  -1.937   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.353  -3.832   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.148   0.303   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.379   0.935   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.740  -0.474   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.443  -1.274   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.394  -2.752   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.095  -0.406   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.509   1.678   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       3.188   2.714   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.787   1.878   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.128   3.389   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.158   2.087   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   40                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    3    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    8   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   13   19   24   40                                             
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   18   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   24   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   29   35   42                                                  
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   35    2   18   41                                             
CONECT   41   40   42                                                       
CONECT   42   41   34   43   44                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END

View in JSmol

Synonyms

Value	Source
[3,4,5,7,8,12-Hexakis(acetyloxy)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0,]dodecan-6-yl]methyl acetic acid	Generator
[3,4,5,7,8,12-Hexakis(acetyloxy)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-6-yl]methyl acetic acid	Generator

Chemical Formula

C₂₉H₄₀O₁₅

Average Mass

628.6240 Da

Monoisotopic Mass

628.23672 Da

IUPAC Name

[3,4,5,7,8,12-hexakis(acetyloxy)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-6-yl]methyl acetate

Traditional Name

[3,4,5,7,8,12-hexakis(acetyloxy)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-6-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

CC1C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C2(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3C(OC(C)=O)C12OC3(C)C

InChI Identifier

InChI=1S/C29H40O15/c1-12-21(38-14(3)31)23(40-16(5)33)26(43-19(8)36)28(11-37-13(2)30)25(42-18(7)35)22(39-15(4)32)20-24(41-17(6)34)29(12,28)44-27(20,9)10/h12,20-26H,11H2,1-10H3

InChI Key

XFTINJUPWJWGQJ-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
Tripterygium wilfordii	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
Oxepane
Cyclitol or derivatives
Tetrahydrofuran
Carboxylic acid ester
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Carbonyl group
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	2.29	ALOGPS
logP	-0.65	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	193.33 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	140.28 m³·mol⁻¹	ChemAxon
Polarizability	61.46 Å³	ChemAxon
Number of Rings	3	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [3,4,5,7,8,12-hexakis(acetyloxy)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-6-yl]methyl acetate (NP0270540)

MOL for NP0270540 ([3,4,5,7,8,12-hexakis(acetyloxy)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-6-yl]methyl acetate)

3D MOL for NP0270540 ([3,4,5,7,8,12-hexakis(acetyloxy)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-6-yl]methyl acetate)

3D SDF for NP0270540 ([3,4,5,7,8,12-hexakis(acetyloxy)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-6-yl]methyl acetate)

3D-SDF for NP0270540 ([3,4,5,7,8,12-hexakis(acetyloxy)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-6-yl]methyl acetate)

PDB for NP0270540 ([3,4,5,7,8,12-hexakis(acetyloxy)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-6-yl]methyl acetate)

3D PDB for NP0270540 ([3,4,5,7,8,12-hexakis(acetyloxy)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-6-yl]methyl acetate)

SMILES for NP0270540 ([3,4,5,7,8,12-hexakis(acetyloxy)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-6-yl]methyl acetate)

INCHI for NP0270540 ([3,4,5,7,8,12-hexakis(acetyloxy)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-6-yl]methyl acetate)

Structure for NP0270540 ([3,4,5,7,8,12-hexakis(acetyloxy)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-6-yl]methyl acetate)

3D Structure for NP0270540 ([3,4,5,7,8,12-hexakis(acetyloxy)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-6-yl]methyl acetate)