NP-MRD: Showing NP-Card for 2-[(4,5-dihydroxy-6-{[11-hydroxy-2,6-dimethyl-10-(4-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hex-5-en-1-ylidene)undeca-2,6-dien-1-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methoxy]-6-methyloxane-3,4,5-triol (NP0157682)

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Record Information

Version

2.0

Created at

2022-09-02 15:07:35 UTC

Updated at

2022-09-02 15:07:35 UTC

NP-MRD ID

NP0157682

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(4,5-dihydroxy-6-{[11-hydroxy-2,6-dimethyl-10-(4-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hex-5-en-1-ylidene)undeca-2,6-dien-1-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methoxy]-6-methyloxane-3,4,5-triol

Description

2-[(4,5-Dihydroxy-6-{[11-hydroxy-2,6-dimethyl-10-(4-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hex-5-en-1-ylidene)undeca-2,6-dien-1-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methoxy]-6-methyloxane-3,4,5-triol belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. 2-[(4,5-Dihydroxy-6-{[11-hydroxy-2,6-dimethyl-10-(4-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hex-5-en-1-ylidene)undeca-2,6-dien-1-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methoxy]-6-methyloxane-3,4,5-triol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171513022D          

 65 68  0  0  0  0            999 V2000
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   10.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    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  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
  7  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  2  0  0  0  0
 13 14  1  4  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  4  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  4  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 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
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 27 36  1  0  0  0  0
 36 37  1  0  0  0  0
 24 38  1  0  0  0  0
 38 39  2  0  0  0  0
 20 40  1  0  0  0  0
 40 41  1  0  0  0  0
 16 42  1  0  0  0  0
 12 43  1  0  0  0  0
  9 44  1  0  0  0  0
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 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
  7 48  1  0  0  0  0
 48 49  1  0  0  0  0
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 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
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 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 50 58  1  0  0  0  0
 58 59  1  0  0  0  0
  4 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
  2 64  1  0  0  0  0
 64 65  1  0  0  0  0
M  END

     RDKit          3D

139142  0  0  0  0  0  0  0  0999 V2000
    7.3685    0.7291   -3.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7811    0.4751   -2.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0847    0.9535   -1.8830 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.6794    2.0443   -0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7862    1.3395    0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004171513022D          

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M  END
> <DATABASE_ID>
NP0157682

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OCC2OC(OCC(C)=CCCC(C)=CCCC(CO)=CCCC(C)(OC3OC(CO)C(O)C(O)C3O)C=C)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C44H74O21/c1-7-44(6,65-43-37(56)33(52)30(49)26(18-46)62-43)16-10-15-25(17-45)14-9-12-21(2)11-8-13-22(3)19-58-41-38(57)34(53)39(64-42-36(55)32(51)29(48)24(5)61-42)27(63-41)20-59-40-35(54)31(50)28(47)23(4)60-40/h7,12-13,15,23-24,26-43,45-57H,1,8-11,14,16-20H2,2-6H3

> <INCHI_KEY>
OEXNWSIXBSIJSR-UHFFFAOYSA-N

> <FORMULA>
C44H74O21

> <MOLECULAR_WEIGHT>
939.055

> <EXACT_MASS>
938.472259403

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
98.90748162098181

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4,5-dihydroxy-6-{[11-hydroxy-2,6-dimethyl-10-(4-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hex-5-en-1-ylidene)undeca-2,6-dien-1-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methoxy]-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.54

> <JCHEM_LOGP>
-1.5841439600000016

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.095874534014648

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.676684421200077

> <JCHEM_PKA_STRONGEST_BASIC>
-3.676496932451929

> <JCHEM_POLAR_SURFACE_AREA>
336.83

> <JCHEM_REFRACTIVITY>
227.9270000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4,5-dihydroxy-6-{[11-hydroxy-2,6-dimethyl-10-(4-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hex-5-en-1-ylidene)undeca-2,6-dien-1-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methoxy]-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
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HETATM    2  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -8.002  -0.000   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334  13.090   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.000  13.860   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.000  15.400   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  16.170   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  17.710   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667  18.480   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.897  19.814   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.001  19.250   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.001  20.790   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.667  21.560   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.667  23.100   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334  23.870   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.334  25.410   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.001  23.870   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.001  25.410   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.335  23.100   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.668  23.870   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.335  21.560   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.668  20.790   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       3.437  17.146   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.977  17.146   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.667  13.860   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -9.336   3.850   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0     -12.003   2.310   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0     -10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0     -12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0     -10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0     -12.003  -6.930   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0     -14.670  -5.390   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0     -13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0     -14.670  -2.310   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   64                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   60                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   48                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   44                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   43                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   42                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   40                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26   38                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   36                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   27   37                                                  
CONECT   37   36                                                            
CONECT   38   24   39                                                       
CONECT   39   38                                                            
CONECT   40   20   41                                                       
CONECT   41   40                                                            
CONECT   42   16                                                            
CONECT   43   12                                                            
CONECT   44    9   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46    7   49                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   58                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   50   59                                                  
CONECT   59   58                                                            
CONECT   60    4   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62    2   65                                                  
CONECT   65   64                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  136    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₄H₇₄O₂₁

Average Mass

939.0550 Da

Monoisotopic Mass

938.47226 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1OC(OCC2OC(OCC(C)=CCCC(C)=CCCC(CO)=CCCC(C)(OC3OC(CO)C(O)C(O)C3O)C=C)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C44H74O21/c1-7-44(6,65-43-37(56)33(52)30(49)26(18-46)62-43)16-10-15-25(17-45)14-9-12-21(2)11-8-13-22(3)19-58-41-38(57)34(53)39(64-42-36(55)32(51)29(48)24(5)61-42)27(63-41)20-59-40-35(54)31(50)28(47)23(4)60-40/h7,12-13,15,23-24,26-43,45-57H,1,8-11,14,16-20H2,2-6H3

InChI Key

OEXNWSIXBSIJSR-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

Not Available

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
Oligosaccharide
Diterpenoid
Fatty acyl glycoside
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Fatty alcohol
Fatty acyl
Oxane
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Acetal
Polyol
Organic oxygen compound
Primary alcohol
Alcohol
Organooxygen compound
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	-0.54	ALOGPS
logP	-1.6	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	11.68	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	336.83 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	227.93 m³·mol⁻¹	ChemAxon
Polarizability	98.91 Å³	ChemAxon
Number of Rings	4	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 2-[(4,5-dihydroxy-6-{[11-hydroxy-2,6-dimethyl-10-(4-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hex-5-en-1-ylidene)undeca-2,6-dien-1-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methoxy]-6-methyloxane-3,4,5-triol (NP0157682)

MOL for NP0157682 (2-[(4,5-dihydroxy-6-{[11-hydroxy-2,6-dimethyl-10-(4-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hex-5-en-1-ylidene)undeca-2,6-dien-1-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methoxy]-6-methyloxane-3,4,5-triol)

3D MOL for NP0157682 (2-[(4,5-dihydroxy-6-{[11-hydroxy-2,6-dimethyl-10-(4-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hex-5-en-1-ylidene)undeca-2,6-dien-1-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methoxy]-6-methyloxane-3,4,5-triol)

3D SDF for NP0157682 (2-[(4,5-dihydroxy-6-{[11-hydroxy-2,6-dimethyl-10-(4-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hex-5-en-1-ylidene)undeca-2,6-dien-1-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methoxy]-6-methyloxane-3,4,5-triol)

3D-SDF for NP0157682 (2-[(4,5-dihydroxy-6-{[11-hydroxy-2,6-dimethyl-10-(4-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hex-5-en-1-ylidene)undeca-2,6-dien-1-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methoxy]-6-methyloxane-3,4,5-triol)

PDB for NP0157682 (2-[(4,5-dihydroxy-6-{[11-hydroxy-2,6-dimethyl-10-(4-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hex-5-en-1-ylidene)undeca-2,6-dien-1-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methoxy]-6-methyloxane-3,4,5-triol)

3D PDB for NP0157682 (2-[(4,5-dihydroxy-6-{[11-hydroxy-2,6-dimethyl-10-(4-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hex-5-en-1-ylidene)undeca-2,6-dien-1-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methoxy]-6-methyloxane-3,4,5-triol)

SMILES for NP0157682 (2-[(4,5-dihydroxy-6-{[11-hydroxy-2,6-dimethyl-10-(4-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hex-5-en-1-ylidene)undeca-2,6-dien-1-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methoxy]-6-methyloxane-3,4,5-triol)

INCHI for NP0157682 (2-[(4,5-dihydroxy-6-{[11-hydroxy-2,6-dimethyl-10-(4-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hex-5-en-1-ylidene)undeca-2,6-dien-1-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methoxy]-6-methyloxane-3,4,5-triol)

Structure for NP0157682 (2-[(4,5-dihydroxy-6-{[11-hydroxy-2,6-dimethyl-10-(4-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hex-5-en-1-ylidene)undeca-2,6-dien-1-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methoxy]-6-methyloxane-3,4,5-triol)

3D Structure for NP0157682 (2-[(4,5-dihydroxy-6-{[11-hydroxy-2,6-dimethyl-10-(4-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hex-5-en-1-ylidene)undeca-2,6-dien-1-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methoxy]-6-methyloxane-3,4,5-triol)