NP-MRD: Showing NP-Card for {5-[(6-{[5-formyl-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-6-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4-dihydroxyoxolan-3-yl}methyl 4-hydroxy-3-methoxybenzoate (NP0309701)

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Record Information

Version

1.0

Created at

2022-09-11 04:29:17 UTC

Updated at

2022-09-11 04:29:17 UTC

NP-MRD ID

NP0309701

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{5-[(6-{[5-formyl-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-6-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4-dihydroxyoxolan-3-yl}methyl 4-hydroxy-3-methoxybenzoate

Description

{5-[(6-{[5-Formyl-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]Hexadecan-6-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4-dihydroxyoxolan-3-yl}methyl 4-hydroxy-3-methoxybenzoate belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. {5-[(6-{[5-formyl-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-6-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4-dihydroxyoxolan-3-yl}methyl 4-hydroxy-3-methoxybenzoate is found in Tricalysia okelensis. {5-[(6-{[5-Formyl-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]Hexadecan-6-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4-dihydroxyoxolan-3-yl}methyl 4-hydroxy-3-methoxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231517432D          

 55 61  0  0  0  0            999 V2000
    7.5415  -10.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0664   -9.4349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4130   -8.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9379   -8.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2844   -7.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1061   -7.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5812   -7.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2346   -8.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7097   -9.2865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8093   -6.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9877   -6.6628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1559   -5.8399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6807   -5.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0273   -4.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7357   -4.8397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2465   -4.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2586   -3.3255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -3.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3132   -2.3012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7702   -1.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0366   -0.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4936   -0.2782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7600    0.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2170    1.1237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4076    0.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1412    0.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3318    0.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7888    0.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217   -0.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9702    0.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7817   -0.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9499   -0.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3468    0.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8864    0.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3575    1.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6973    1.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5166    2.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0552    1.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8646    1.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7332    2.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4663    2.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2560    1.9105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5239    1.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9271    0.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2634    1.3075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1643    0.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0549   -0.3144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5694    0.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8358    1.4431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1124    0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9218    0.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8460   -0.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3890   -1.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5219   -3.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3468   -3.7686    0.0000 O   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 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
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 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
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 28 38  1  0  0  0  0
 38 39  1  0  0  0  0
 25 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 35 43  1  0  0  0  0
 43 44  1  0  0  0  0
 33 44  1  0  0  0  0
 44 45  1  0  0  0  0
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 46 47  1  0  0  0  0
 23 48  1  0  0  0  0
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 50 51  1  0  0  0  0
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 21 52  1  0  0  0  0
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 18 54  1  0  0  0  0
 14 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END

     RDKit          3D

111117  0  0  0  0  0  0  0  0999 V2000
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    6.8524   -2.0435   -3.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5034    0.0105   -2.6821 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8914    2.0505   -0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004231517432D          

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 18 54  1  0  0  0  0
 14 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0309701

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC=C1O)C(=O)OCC1(O)COC(OCC2OC(OC3CCC4(C)C5CCC6CC5(CC6(O)CO)CCC4C3(C)C=O)C(O)C(O)C2O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C39H56O16/c1-35-10-9-27(36(2,16-40)25(35)8-11-37-13-21(5-7-26(35)37)38(48,15-37)17-41)55-33-30(45)29(44)28(43)24(54-33)14-51-34-31(46)39(49,19-53-34)18-52-32(47)20-4-6-22(42)23(12-20)50-3/h4,6,12,16,21,24-31,33-34,41-46,48-49H,5,7-11,13-15,17-19H2,1-3H3

> <INCHI_KEY>
CQFABGOURSDTKY-UHFFFAOYSA-N

> <FORMULA>
C39H56O16

> <MOLECULAR_WEIGHT>
780.861

> <EXACT_MASS>
780.356835723

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
81.26531636561995

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{5-[(6-{[5-formyl-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-6-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4-dihydroxyoxolan-3-yl}methyl 4-hydroxy-3-methoxybenzoate

> <ALOGPS_LOGP>
0.81

> <JCHEM_LOGP>
0.3906606199999989

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.6897458767067

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.990571914580032

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0757507481987574

> <JCHEM_POLAR_SURFACE_AREA>
251.35999999999996

> <JCHEM_REFRACTIVITY>
188.75160000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{5-[(6-{[5-formyl-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-6-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4-dihydroxyoxolan-3-yl}methyl 4-hydroxy-3-methoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      14.078 -18.871   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      13.191 -17.612   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      13.838 -16.214   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.951 -14.955   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.598 -13.558   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.131 -13.419   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.018 -14.678   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.371 -16.076   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      16.258 -17.335   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      12.711 -12.299   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      11.177 -12.437   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      13.358 -10.901   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      12.471  -9.642   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.118  -8.245   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      14.440  -9.034   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      11.660  -7.747   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      11.683  -6.208   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      13.154  -5.753   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      13.651  -4.296   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      12.638  -3.136   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.135  -1.679   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.121  -0.519   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      12.619   0.938   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      11.605   2.098   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      10.094   1.799   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.597   0.342   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.086   0.044   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.072   1.203   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.574  -0.254   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.544   0.904   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.192  -0.679   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.640  -1.051   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.514   0.113   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.521   1.061   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.401   2.089   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.035   3.549   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.564   3.842   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.570   2.661   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.081   2.959   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.835   4.479   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.204   4.012   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      11.678   3.566   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.845   2.718   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.731   1.526   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.492   2.441   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       0.307   0.940   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       0.102  -0.587   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      14.129   1.236   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      14.627   2.694   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      15.143   0.077   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      16.654   0.375   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      14.646  -1.381   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      15.659  -2.540   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      14.041  -7.012   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      15.581  -7.035   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8                                                            
CONECT   10    5   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   54                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   54                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   52                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   48                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   39                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30   38                                             
CONECT   29   28                                                            
CONECT   30   28   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   44                                                  
CONECT   34   33   35                                                       
CONECT   35   34   30   36   43                                             
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   28   39                                                  
CONECT   39   38   25   40   41                                             
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41                                                            
CONECT   43   35   44                                                       
CONECT   44   43   33   45   46                                             
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46                                                            
CONECT   48   23   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   21   53                                                  
CONECT   53   52                                                            
CONECT   54   18   14   55                                                  
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  122    0
END

View in JSmol

Synonyms

Value	Source
{5-[(6-{[5-formyl-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0,.0,]hexadecan-6-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4-dihydroxyoxolan-3-yl}methyl 4-hydroxy-3-methoxybenzoic acid	Generator
{5-[(6-{[5-formyl-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-6-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4-dihydroxyoxolan-3-yl}methyl 4-hydroxy-3-methoxybenzoic acid	Generator

Chemical Formula

C₃₉H₅₆O₁₆

Average Mass

780.8610 Da

Monoisotopic Mass

780.35684 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1O)C(=O)OCC1(O)COC(OCC2OC(OC3CCC4(C)C5CCC6CC5(CC6(O)CO)CCC4C3(C)C=O)C(O)C(O)C2O)C1O

InChI Identifier

InChI=1S/C39H56O16/c1-35-10-9-27(36(2,16-40)25(35)8-11-37-13-21(5-7-26(35)37)38(48,15-37)17-41)55-33-30(45)29(44)28(43)24(54-33)14-51-34-31(46)39(49,19-53-34)18-52-32(47)20-4-6-22(42)23(12-20)50-3/h4,6,12,16,21,24-31,33-34,41-46,48-49H,5,7-11,13-15,17-19H2,1-3H3

InChI Key

CQFABGOURSDTKY-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
Tricalysia okelensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Hydrolyzable tannin
Diterpenoid
Kaurane diterpenoid
Steroid
Tannin
Glycosyl compound
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
Disaccharide
M-methoxybenzoic acid or derivatives
O-glycosyl compound
Benzoate ester
Methoxyphenol
Benzoic acid or derivatives
Benzoyl
Phenol ether
Phenoxy compound
Anisole
Methoxybenzene
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Benzenoid
Oxane
Monocyclic benzene moiety
Tetrahydrofuran
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Ether
Monocarboxylic acid or derivatives
Polyol
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Acetal
Primary alcohol
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aldehyde
Organooxygen compound
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	0.81	ALOGPS
logP	0.39	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	8.99	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	251.36 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	188.75 m³·mol⁻¹	ChemAxon
Polarizability	81.27 Å³	ChemAxon
Number of Rings	7	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

75163161

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {5-[(6-{[5-formyl-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-6-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4-dihydroxyoxolan-3-yl}methyl 4-hydroxy-3-methoxybenzoate (NP0309701)

MOL for NP0309701 ({5-[(6-{[5-formyl-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-6-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4-dihydroxyoxolan-3-yl}methyl 4-hydroxy-3-methoxybenzoate)

3D MOL for NP0309701 ({5-[(6-{[5-formyl-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-6-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4-dihydroxyoxolan-3-yl}methyl 4-hydroxy-3-methoxybenzoate)

3D SDF for NP0309701 ({5-[(6-{[5-formyl-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-6-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4-dihydroxyoxolan-3-yl}methyl 4-hydroxy-3-methoxybenzoate)

3D-SDF for NP0309701 ({5-[(6-{[5-formyl-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-6-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4-dihydroxyoxolan-3-yl}methyl 4-hydroxy-3-methoxybenzoate)

PDB for NP0309701 ({5-[(6-{[5-formyl-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-6-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4-dihydroxyoxolan-3-yl}methyl 4-hydroxy-3-methoxybenzoate)

3D PDB for NP0309701 ({5-[(6-{[5-formyl-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-6-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4-dihydroxyoxolan-3-yl}methyl 4-hydroxy-3-methoxybenzoate)

SMILES for NP0309701 ({5-[(6-{[5-formyl-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-6-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4-dihydroxyoxolan-3-yl}methyl 4-hydroxy-3-methoxybenzoate)

INCHI for NP0309701 ({5-[(6-{[5-formyl-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-6-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4-dihydroxyoxolan-3-yl}methyl 4-hydroxy-3-methoxybenzoate)

Structure for NP0309701 ({5-[(6-{[5-formyl-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-6-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4-dihydroxyoxolan-3-yl}methyl 4-hydroxy-3-methoxybenzoate)

3D Structure for NP0309701 ({5-[(6-{[5-formyl-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-6-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4-dihydroxyoxolan-3-yl}methyl 4-hydroxy-3-methoxybenzoate)