NP-MRD: Showing NP-Card for 2-({16,17-dihydroxy-8-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-5,9,18,18-tetramethyl-19-oxapentacyclo[10.6.1.0¹,¹⁴.0⁴,¹².0⁵,⁹]nonadeca-2,14-dien-7-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol (NP0294020)

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Record Information

Version

2.0

Created at

2022-09-10 02:20:47 UTC

Updated at

2022-09-10 02:20:47 UTC

NP-MRD ID

NP0294020

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-({16,17-dihydroxy-8-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-5,9,18,18-tetramethyl-19-oxapentacyclo[10.6.1.0¹,¹⁴.0⁴,¹².0⁵,⁹]nonadeca-2,14-dien-7-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Description

2-({16,17-Dihydroxy-8-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-5,9,18,18-tetramethyl-19-oxapentacyclo[10.6.1.0¹,¹⁴.0⁴,¹².0⁵,⁹]Nonadeca-2,14-dien-7-yl}oxy)-6-(hydroxymethyl)oxane-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. Based on a literature review very few articles have been published on 2-({16,17-dihydroxy-8-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-5,9,18,18-tetramethyl-19-oxapentacyclo[10.6.1.0¹,¹⁴.0⁴,¹².0⁵,⁹]Nonadeca-2,14-dien-7-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102204202D          

 47 53  0  0  0  0            999 V2000
    5.6904   -3.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0370   -3.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2883   -2.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7857   -3.5421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3835   -2.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1929   -2.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2911   -1.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5425   -1.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9654   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8822   -0.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8942    0.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5687    0.6731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3174    0.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3916   -0.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1403   -0.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2145   -1.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8148   -0.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5634   -0.7130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7405    0.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4150    0.9303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9918    0.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9176    1.6234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1134    0.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188   -0.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6746    0.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9216   -1.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7552   -1.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0939   -0.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5221   -1.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3371   -0.2544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4378    1.2192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3671    1.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9815   -1.7265    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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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 31 32  1  0  0  0  0
 27 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
 10 35  1  0  0  0  0
 25 35  1  0  0  0  0
 35 36  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 30 38  1  0  0  0  0
 38 39  2  0  0  0  0
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 42 43  1  0  0  0  0
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 30 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
  8 47  1  0  0  0  0
  5 47  1  0  0  0  0
M  END

     RDKit          3D

103109  0  0  0  0  0  0  0  0999 V2000
   -3.6986    5.2616   -0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5647    3.7956    0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
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 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 47  5  1  0
 35 10  1  0
 22 13  1  0
 35 25  1  0
 32 27  1  0
 38 30  1  0
 44 30  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  3 51  1  0
  3 52  1  0
  3 53  1  0
  4 54  1  0
  5 55  1  1
  6 56  1  0
  6 57  1  0
  7 58  1  0
  7 59  1  0
  9 60  1  0
  9 61  1  0
  9 62  1  0
 10 63  1  6
 11 64  1  6
 24 76  1  0
 24 77  1  0
 26 78  1  0
 26 79  1  0
 26 80  1  0
 27 81  1  1
 28 82  1  0
 29 83  1  0
 37 91  1  0
 37 92  1  0
 39 93  1  0
 40 94  1  6
 41 95  1  0
 42 96  1  1
 43 97  1  0
 45 98  1  0
 45 99  1  0
 45100  1  0
 46101  1  0
 46102  1  0
 46103  1  0
 33 84  1  0
 33 85  1  0
 34 86  1  0
 34 87  1  0
 36 88  1  0
 36 89  1  0
 36 90  1  0
 13 65  1  6
 15 66  1  1
 16 67  1  0
 16 68  1  0
 17 69  1  0
 18 70  1  1
 19 71  1  0
 20 72  1  1
 21 73  1  0
 22 74  1  6
 23 75  1  0
M  END


  Mrv1652309102204202D          

 47 53  0  0  0  0            999 V2000
    5.6904   -3.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0370   -3.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2883   -2.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7857   -3.5421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3835   -2.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1929   -2.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2911   -1.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5425   -1.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9654   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8822   -0.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8942    0.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5687    0.6731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3174    0.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3916   -0.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1403   -0.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2145   -1.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9632   -2.0098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8148   -0.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5634   -0.7130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7405    0.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4150    0.9303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9918    0.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9176    1.6234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1134    0.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188   -0.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1940    0.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8058   -0.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5080    0.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6746    0.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1839   -0.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8201   -0.6532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3521   -1.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9216   -1.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7552   -1.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0939   -0.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6409   -1.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5221   -1.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8098   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9410   -0.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4871   -0.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3371   -0.2544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8698    0.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4378    1.2192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6928    0.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6894    1.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3671    1.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9815   -1.7265    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
  2  4  1  0  0  0  0
  2  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
  8 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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
 11 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  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
 27 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
 10 35  1  0  0  0  0
 25 35  1  0  0  0  0
 35 36  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 30 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 30 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
  8 47  1  0  0  0  0
  5 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0294020

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(O)C1CCC(C)(O1)C1C(CC2(C)C3C=CC45OC3(CC4=CC(O)C(O)C5(C)C)CCC12C)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H56O11/c1-30(2)28(42)19(38)14-18-15-35-13-12-32(5)27(34(7)10-9-23(46-34)31(3,4)43)20(16-33(32,6)22(35)8-11-36(18,30)47-35)44-29-26(41)25(40)24(39)21(17-37)45-29/h8,11,14,19-29,37-43H,9-10,12-13,15-17H2,1-7H3

> <INCHI_KEY>
AAZKOEJMPRXGHI-UHFFFAOYSA-N

> <FORMULA>
C36H56O11

> <MOLECULAR_WEIGHT>
664.833

> <EXACT_MASS>
664.382262623

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
72.84085323573436

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({16,17-dihydroxy-8-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-5,9,18,18-tetramethyl-19-oxapentacyclo[10.6.1.0^{1,14}.0^{4,12}.0^{5,9}]nonadeca-2,14-dien-7-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
0.28095941033333277

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.993055811328048

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.179500450920898

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083542838018

> <JCHEM_POLAR_SURFACE_AREA>
178.52999999999997

> <JCHEM_REFRACTIVITY>
171.08000000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-({16,17-dihydroxy-8-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-5,9,18,18-tetramethyl-19-oxapentacyclo[10.6.1.0^{1,14}.0^{4,12}.0^{5,9}]nonadeca-2,14-dien-7-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      10.622  -7.363   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.269  -5.965   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.871  -5.318   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      12.667  -6.612   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      11.916  -4.568   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.427  -4.269   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.610  -2.740   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.213  -2.093   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.002  -0.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.980  -1.170   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.003   0.370   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      12.262   1.257   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      13.659   0.610   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      13.798  -0.924   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      15.195  -1.571   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.334  -3.105   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      16.731  -3.752   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      16.454  -0.684   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      17.852  -1.331   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      16.316   0.850   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      17.575   1.737   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      14.918   1.497   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      14.780   3.030   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       9.545   0.867   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.622  -0.366   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.829   0.954   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.104  -0.601   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.548   0.894   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.993   0.967   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.077  -0.341   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.264  -1.219   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.257  -2.030   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.320  -3.213   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.876  -3.038   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.509  -1.625   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.530  -2.777   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.708  -2.827   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.378  -1.779   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.756  -1.729   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.909  -0.406   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -0.629  -0.475   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.624   0.964   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       0.817   2.276   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       3.160   0.983   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.153   2.523   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.419   1.870   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      11.165  -3.223   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6   47                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   47                                             
CONECT    9    8                                                            
CONECT   10    8   11   35                                                  
CONECT   11   10   12   24                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   22                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   13   23                                                  
CONECT   23   22                                                            
CONECT   24   11   25                                                       
CONECT   25   24   26   27   35                                             
CONECT   26   25                                                            
CONECT   27   25   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   38   44                                             
CONECT   31   30   32                                                       
CONECT   32   31   27   33   37                                             
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   10   25   36                                             
CONECT   36   35                                                            
CONECT   37   32   38                                                       
CONECT   38   37   30   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   30   45   46                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47    8    5                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₆O₁₁

Average Mass

664.8330 Da

Monoisotopic Mass

664.38226 Da

IUPAC Name

2-({16,17-dihydroxy-8-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-5,9,18,18-tetramethyl-19-oxapentacyclo[10.6.1.0^{1,14}.0^{4,12}.0^{5,9}]nonadeca-2,14-dien-7-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)(O)C1CCC(C)(O1)C1C(CC2(C)C3C=CC45OC3(CC4=CC(O)C(O)C5(C)C)CCC12C)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C36H56O11/c1-30(2)28(42)19(38)14-18-15-35-13-12-32(5)27(34(7)10-9-23(46-34)31(3,4)43)20(16-33(32,6)22(35)8-11-36(18,30)47-35)44-29-26(41)25(40)24(39)21(17-37)45-29/h8,11,14,19-29,37-43H,9-10,12-13,15-17H2,1-7H3

InChI Key

AAZKOEJMPRXGHI-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
Diterpenoid
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Pyran
Tertiary alcohol
Tetrahydrofuran
Secondary alcohol
Polyol
Organoheterocyclic compound
Acetal
Oxacycle
Ether
Dialkyl ether
Primary alcohol
Alcohol
Organooxygen compound
Hydrocarbon derivative
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	0.28	ChemAxon
pKa (Strongest Acidic)	12.18	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	178.53 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	171.08 m³·mol⁻¹	ChemAxon
Polarizability	72.84 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	No	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

73806659

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-({16,17-dihydroxy-8-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-5,9,18,18-tetramethyl-19-oxapentacyclo[10.6.1.0¹,¹⁴.0⁴,¹².0⁵,⁹]nonadeca-2,14-dien-7-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol (NP0294020)

MOL for NP0294020 (2-({16,17-dihydroxy-8-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-5,9,18,18-tetramethyl-19-oxapentacyclo[10.6.1.0¹,¹⁴.0⁴,¹².0⁵,⁹]nonadeca-2,14-dien-7-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0294020 (2-({16,17-dihydroxy-8-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-5,9,18,18-tetramethyl-19-oxapentacyclo[10.6.1.0¹,¹⁴.0⁴,¹².0⁵,⁹]nonadeca-2,14-dien-7-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0294020 (2-({16,17-dihydroxy-8-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-5,9,18,18-tetramethyl-19-oxapentacyclo[10.6.1.0¹,¹⁴.0⁴,¹².0⁵,⁹]nonadeca-2,14-dien-7-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0294020 (2-({16,17-dihydroxy-8-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-5,9,18,18-tetramethyl-19-oxapentacyclo[10.6.1.0¹,¹⁴.0⁴,¹².0⁵,⁹]nonadeca-2,14-dien-7-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0294020 (2-({16,17-dihydroxy-8-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-5,9,18,18-tetramethyl-19-oxapentacyclo[10.6.1.0¹,¹⁴.0⁴,¹².0⁵,⁹]nonadeca-2,14-dien-7-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0294020 (2-({16,17-dihydroxy-8-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-5,9,18,18-tetramethyl-19-oxapentacyclo[10.6.1.0¹,¹⁴.0⁴,¹².0⁵,⁹]nonadeca-2,14-dien-7-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0294020 (2-({16,17-dihydroxy-8-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-5,9,18,18-tetramethyl-19-oxapentacyclo[10.6.1.0¹,¹⁴.0⁴,¹².0⁵,⁹]nonadeca-2,14-dien-7-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0294020 (2-({16,17-dihydroxy-8-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-5,9,18,18-tetramethyl-19-oxapentacyclo[10.6.1.0¹,¹⁴.0⁴,¹².0⁵,⁹]nonadeca-2,14-dien-7-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0294020 (2-({16,17-dihydroxy-8-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-5,9,18,18-tetramethyl-19-oxapentacyclo[10.6.1.0¹,¹⁴.0⁴,¹².0⁵,⁹]nonadeca-2,14-dien-7-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0294020 (2-({16,17-dihydroxy-8-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-5,9,18,18-tetramethyl-19-oxapentacyclo[10.6.1.0¹,¹⁴.0⁴,¹².0⁵,⁹]nonadeca-2,14-dien-7-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol)