NP-MRD: Showing NP-Card for 14-{2-[3-(acetyloxy)-2,6-dihydroxy-5,5,9-trimethyl-16-oxo-12-oxapentacyclo[11.2.1.1¹¹,¹⁴.0¹,¹⁰.0⁴,⁹]heptadecan-13-yl]ethyl}-2,6,11-trihydroxy-5,5,9-trimethyl-15-oxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-3-yl acetate (NP0193736)

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Record Information

Version

2.0

Created at

2022-09-04 11:16:25 UTC

Updated at

2022-09-04 11:16:25 UTC

NP-MRD ID

NP0193736

Secondary Accession Numbers

None

Natural Product Identification

Common Name

14-{2-[3-(acetyloxy)-2,6-dihydroxy-5,5,9-trimethyl-16-oxo-12-oxapentacyclo[11.2.1.1¹¹,¹⁴.0¹,¹⁰.0⁴,⁹]heptadecan-13-yl]ethyl}-2,6,11-trihydroxy-5,5,9-trimethyl-15-oxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-3-yl acetate

Description

13-{2-[3-(Acetyloxy)-2,6,11-trihydroxy-5,5,9-trimethyl-15-oxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]Hexadecan-14-yl]ethyl}-2,6-dihydroxy-5,5,9-trimethyl-16-oxo-12-oxapentacyclo[11.2.1.1¹¹,¹⁴.0¹,¹⁰.0⁴,⁹]Heptadecan-3-yl acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 14-{2-[3-(acetyloxy)-2,6-dihydroxy-5,5,9-trimethyl-16-oxo-12-oxapentacyclo[11.2.1.1¹¹,¹⁴.0¹,¹⁰.0⁴,⁹]heptadecan-13-yl]ethyl}-2,6,11-trihydroxy-5,5,9-trimethyl-15-oxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-3-yl acetate is found in Isodon rubescens. 13-{2-[3-(Acetyloxy)-2,6,11-trihydroxy-5,5,9-trimethyl-15-oxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]Hexadecan-14-yl]ethyl}-2,6-dihydroxy-5,5,9-trimethyl-16-oxo-12-oxapentacyclo[11.2.1.1¹¹,¹⁴.0¹,¹⁰.0⁴,⁹]Heptadecan-3-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251503142D          

 56 64  0  0  0  0            999 V2000
   -5.8533    3.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6295    3.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2052    2.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8299    2.8009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6061    2.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8055    1.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2436    2.4060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5377    1.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0879    0.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5343   -0.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1248   -0.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9619   -0.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5445   -1.0628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1670    0.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9760    0.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7715   -0.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5610    0.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3648    1.2580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1171    0.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2984    0.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8010    0.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1812    1.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6561    0.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2526   -0.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7179   -1.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2536   -1.7514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5455   -1.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8405   -2.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6553   -2.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1749   -1.4939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9503   -2.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0499   -0.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8739   -0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6343   -0.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3212    0.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1452    0.0514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444    0.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1204    0.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6732    0.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3483    0.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3974   -0.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0343   -1.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7107    1.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  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  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 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
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
  5 24  1  0  0  0  0
 15 24  1  0  0  0  0
 10 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
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 37 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
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 30 52  1  0  0  0  0
 34 52  1  0  0  0  0
 34 53  1  0  0  0  0
 28 53  1  0  0  0  0
 53 54  2  0  0  0  0
 25 55  1  0  0  0  0
  8 55  1  0  0  0  0
 55 56  2  0  0  0  0
M  END

     RDKit          3D

120128  0  0  0  0  0  0  0  0999 V2000
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   -3.8925    4.1229    0.1642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4556    1.8519    0.5295 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9776    1.8483    1.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9251    0.9542    2.5881 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3386   -0.4592    2.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8363   -0.5016    0.7801 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5080   -0.0406    1.0272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6561    1.0973    1.7939 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5107    1.4667    2.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004251503142D          

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M  END
> <DATABASE_ID>
NP0193736

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1C(O)C23CC4CC(OC4(CCC4C5CC6(C(O)C(OC(C)=O)C7C(C)(C)C(O)CCC7(C)C6C(O)C5)C4=O)C2=O)C3C2(C)CCC(O)C(C)(C)C12

> <INCHI_IDENTIFIER>
InChI=1S/C44H64O12/c1-19(45)54-28-32-38(3,4)26(48)10-12-40(32,7)30-24(47)15-21-17-42(30,35(28)51)34(50)23(21)9-14-44-22-16-25(56-44)31-41(8)13-11-27(49)39(5,6)33(41)29(55-20(2)46)36(52)43(31,18-22)37(44)53/h21-33,35-36,47-49,51-52H,9-18H2,1-8H3

> <INCHI_KEY>
ABEHTYATXMEPJV-UHFFFAOYSA-N

> <FORMULA>
C44H64O12

> <MOLECULAR_WEIGHT>
784.984

> <EXACT_MASS>
784.439777501

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
85.49466122700223

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-{2-[3-(acetyloxy)-2,6-dihydroxy-5,5,9-trimethyl-16-oxo-12-oxapentacyclo[11.2.1.1¹¹,¹⁴.0¹,¹⁰.0⁴,⁹]heptadecan-13-yl]ethyl}-2,6,11-trihydroxy-5,5,9-trimethyl-15-oxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-3-yl acetate

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
2.325111615333334

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.734848871955041

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.194284013479788

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8493715655097

> <JCHEM_POLAR_SURFACE_AREA>
197.12

> <JCHEM_REFRACTIVITY>
199.45970000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-{2-[3-(acetyloxy)-2,6-dihydroxy-5,5,9-trimethyl-16-oxo-12-oxapentacyclo[11.2.1.1¹¹,¹⁴.0¹,¹⁰.0⁴,⁹]heptadecan-13-yl]ethyl}-2,6,11-trihydroxy-5,5,9-trimethyl-15-oxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0     -10.926   7.090   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.508   5.608   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0     -11.583   4.505   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -9.016   5.228   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -8.598   3.746   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.104   3.364   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -6.055   4.491   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -6.604   1.870   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.764   0.835   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.731  -0.084   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.833  -1.264   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.396  -0.894   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -8.483  -1.984   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -7.778   0.703   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.289   1.140   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.907  -0.352   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -10.380   0.054   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -11.867   0.457   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -12.261   1.946   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -13.748   2.348   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0     -11.169   3.031   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -12.428   3.918   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -10.515   4.425   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.683   2.629   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.952   1.326   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.424   1.516   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.495   0.287   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.033   0.477   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.419   1.519   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.825   2.152   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.499   3.079   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.338   1.945   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.225   0.448   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.338  -0.647   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.207  -1.996   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.340  -3.269   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.752  -2.304   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.302  -3.743   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.823  -3.985   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       7.793  -2.789   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       7.374  -5.423   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.693  -1.046   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.231  -1.122   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.889  -2.624   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.651  -1.720   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.066   0.172   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       9.604   0.096   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       7.363   1.542   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.825   1.618   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.990   0.324   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.383   1.739   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.406   0.626   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.742  -0.983   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       0.064  -2.366   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -5.060   2.512   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -4.735   4.018   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   24                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   14   55                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   25                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    8   15                                                  
CONECT   15   14   16   17   24                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21    5   15                                                  
CONECT   25   10   26   55                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   32   53                                             
CONECT   29   28   30                                                       
CONECT   30   29   31   52                                                  
CONECT   31   30   32                                                       
CONECT   32   31   28   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   52   53                                             
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   37   43   50                                                  
CONECT   43   42   44   45   46                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   43   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   42   51   52                                             
CONECT   51   50                                                            
CONECT   52   50   30   34                                                  
CONECT   53   34   28   54                                                  
CONECT   54   53                                                            
CONECT   55   25    8   56                                                  
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  128    0
END

View in JSmol

Synonyms

Value	Source
13-{2-[3-(acetyloxy)-2,6,11-trihydroxy-5,5,9-trimethyl-15-oxotetracyclo[11.2.1.0,.0,]hexadecan-14-yl]ethyl}-2,6-dihydroxy-5,5,9-trimethyl-16-oxo-12-oxapentacyclo[11.2.1.1,.0,.0,]heptadecan-3-yl acetic acid	Generator
13-{2-[3-(acetyloxy)-2,6,11-trihydroxy-5,5,9-trimethyl-15-oxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-14-yl]ethyl}-2,6-dihydroxy-5,5,9-trimethyl-16-oxo-12-oxapentacyclo[11.2.1.1¹¹,¹⁴.0¹,¹⁰.0⁴,⁹]heptadecan-3-yl acetic acid	Generator

Chemical Formula

C₄₄H₆₄O₁₂

Average Mass

784.9840 Da

Monoisotopic Mass

784.43978 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)OC1C(O)C23CC4CC(OC4(CCC4C5CC6(C(O)C(OC(C)=O)C7C(C)(C)C(O)CCC7(C)C6C(O)C5)C4=O)C2=O)C3C2(C)CCC(O)C(C)(C)C12

InChI Identifier

InChI=1S/C44H64O12/c1-19(45)54-28-32-38(3,4)26(48)10-12-40(32,7)30-24(47)15-21-17-42(30,35(28)51)34(50)23(21)9-14-44-22-16-25(56-44)31-41(8)13-11-27(49)39(5,6)33(41)29(55-20(2)46)36(52)43(31,18-22)37(44)53/h21-33,35-36,47-49,51-52H,9-18H2,1-8H3

InChI Key

ABEHTYATXMEPJV-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
Isodon rubescens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Naphthopyran
Naphthalene
Oxepane
Dicarboxylic acid or derivatives
Pyran
Oxane
Cyclic alcohol
Tetrahydrofuran
Carboxylic acid ester
Ketone
Secondary alcohol
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic oxygen compound
Organic oxide
Organooxygen 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	2.31	ALOGPS
logP	2.33	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	13.19	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	197.12 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	199.46 m³·mol⁻¹	ChemAxon
Polarizability	85.49 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	Yes	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 14-{2-[3-(acetyloxy)-2,6-dihydroxy-5,5,9-trimethyl-16-oxo-12-oxapentacyclo[11.2.1.1¹¹,¹⁴.0¹,¹⁰.0⁴,⁹]heptadecan-13-yl]ethyl}-2,6,11-trihydroxy-5,5,9-trimethyl-15-oxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-3-yl acetate (NP0193736)

MOL for NP0193736 (14-{2-[3-(acetyloxy)-2,6-dihydroxy-5,5,9-trimethyl-16-oxo-12-oxapentacyclo[11.2.1.1¹¹,¹⁴.0¹,¹⁰.0⁴,⁹]heptadecan-13-yl]ethyl}-2,6,11-trihydroxy-5,5,9-trimethyl-15-oxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-3-yl acetate)

3D MOL for NP0193736 (14-{2-[3-(acetyloxy)-2,6-dihydroxy-5,5,9-trimethyl-16-oxo-12-oxapentacyclo[11.2.1.1¹¹,¹⁴.0¹,¹⁰.0⁴,⁹]heptadecan-13-yl]ethyl}-2,6,11-trihydroxy-5,5,9-trimethyl-15-oxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-3-yl acetate)

3D SDF for NP0193736 (14-{2-[3-(acetyloxy)-2,6-dihydroxy-5,5,9-trimethyl-16-oxo-12-oxapentacyclo[11.2.1.1¹¹,¹⁴.0¹,¹⁰.0⁴,⁹]heptadecan-13-yl]ethyl}-2,6,11-trihydroxy-5,5,9-trimethyl-15-oxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-3-yl acetate)

3D-SDF for NP0193736 (14-{2-[3-(acetyloxy)-2,6-dihydroxy-5,5,9-trimethyl-16-oxo-12-oxapentacyclo[11.2.1.1¹¹,¹⁴.0¹,¹⁰.0⁴,⁹]heptadecan-13-yl]ethyl}-2,6,11-trihydroxy-5,5,9-trimethyl-15-oxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-3-yl acetate)

PDB for NP0193736 (14-{2-[3-(acetyloxy)-2,6-dihydroxy-5,5,9-trimethyl-16-oxo-12-oxapentacyclo[11.2.1.1¹¹,¹⁴.0¹,¹⁰.0⁴,⁹]heptadecan-13-yl]ethyl}-2,6,11-trihydroxy-5,5,9-trimethyl-15-oxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-3-yl acetate)

3D PDB for NP0193736 (14-{2-[3-(acetyloxy)-2,6-dihydroxy-5,5,9-trimethyl-16-oxo-12-oxapentacyclo[11.2.1.1¹¹,¹⁴.0¹,¹⁰.0⁴,⁹]heptadecan-13-yl]ethyl}-2,6,11-trihydroxy-5,5,9-trimethyl-15-oxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-3-yl acetate)

SMILES for NP0193736 (14-{2-[3-(acetyloxy)-2,6-dihydroxy-5,5,9-trimethyl-16-oxo-12-oxapentacyclo[11.2.1.1¹¹,¹⁴.0¹,¹⁰.0⁴,⁹]heptadecan-13-yl]ethyl}-2,6,11-trihydroxy-5,5,9-trimethyl-15-oxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-3-yl acetate)

INCHI for NP0193736 (14-{2-[3-(acetyloxy)-2,6-dihydroxy-5,5,9-trimethyl-16-oxo-12-oxapentacyclo[11.2.1.1¹¹,¹⁴.0¹,¹⁰.0⁴,⁹]heptadecan-13-yl]ethyl}-2,6,11-trihydroxy-5,5,9-trimethyl-15-oxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-3-yl acetate)

Structure for NP0193736 (14-{2-[3-(acetyloxy)-2,6-dihydroxy-5,5,9-trimethyl-16-oxo-12-oxapentacyclo[11.2.1.1¹¹,¹⁴.0¹,¹⁰.0⁴,⁹]heptadecan-13-yl]ethyl}-2,6,11-trihydroxy-5,5,9-trimethyl-15-oxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-3-yl acetate)

3D Structure for NP0193736 (14-{2-[3-(acetyloxy)-2,6-dihydroxy-5,5,9-trimethyl-16-oxo-12-oxapentacyclo[11.2.1.1¹¹,¹⁴.0¹,¹⁰.0⁴,⁹]heptadecan-13-yl]ethyl}-2,6,11-trihydroxy-5,5,9-trimethyl-15-oxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-3-yl acetate)