NP-MRD: Showing NP-Card for 4,5-dihydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate (NP0262393)

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Record Information

Version

2.0

Created at

2022-09-08 05:10:33 UTC

Updated at

2022-09-08 05:10:33 UTC

NP-MRD ID

NP0262393

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,5-dihydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate

Description

4,5-Dihydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-6-yl}oxy)oxan-3-yl acetate belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. 4,5-dihydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate is found in Astragalus coluteocarpus. 4,5-Dihydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-6-yl}oxy)oxan-3-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261511172D          

 57 64  0  0  0  0            999 V2000
    5.6146    3.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025    3.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2707    2.9353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4586    3.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9268    2.4498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2071    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0192    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2995    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1116    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9139    1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7629    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4458    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2217    0.9312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2165   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7228   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0221   -1.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3176   -0.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0451   -0.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8999   -1.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0827   -1.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4716   -2.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8768   -2.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0432   -2.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0664   -1.4456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3919   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7518   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8601   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0480   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2358   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9555    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6116   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3313    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5192    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2389    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7707    2.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4904    2.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3217    3.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6020    3.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8535    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6657    2.5452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5732    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1051    0.9934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9172    1.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1975    1.9145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4490    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1496    1.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1471    1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6752    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1783    3.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3662    4.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7101    4.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4298    5.2631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5222    4.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0540    4.9727    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
  9 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
 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
 15 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
 14 25  1  0  0  0  0
  9 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  1  0  0  0  0
  8 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 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
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 36 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 34 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
  6 51  1  0  0  0  0
 31 51  1  0  0  0  0
  4 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
  2 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END

     RDKit          3D

127134  0  0  0  0  0  0  0  0999 V2000
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   -8.1396   -0.2372    0.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3874   -1.9496    0.7641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6032   -2.1637   -0.4596 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2810   -1.7652   -0.2907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9006   -0.7397   -1.1052 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8829   -1.3608   -2.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7430   -1.9121   -1.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2285   -0.9423   -0.2657 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0744   -1.1364    0.2962 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8039   -2.4384    0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0661   -2.2000   -0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1772   -1.9711    1.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2588   -1.1078   -0.5510 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5714   -1.6799   -0.1753 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.9981    6.8514   -0.7670 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0799    5.7590    2.6409 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0116   -1.4519   -1.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7438   -0.3794   -1.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4109   -2.2316   -2.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6093   -0.6634   -2.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1509   -2.7939   -0.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5477   -2.2970    1.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3284   -0.5594    1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9628   -2.8679    1.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1801   -3.1264   -0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004261511172D          

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M  END
> <DATABASE_ID>
NP0262393

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2CC3C4(CC44CCC(OC5OCC(O)C(O)C5OC(C)=O)C(C)(C)C24)CCC2(C)C(C(O)CC32C)C2(C)CCC(O2)C(C)(C)O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C43H70O14/c1-20-28(47)30(49)31(50)35(53-20)55-24-16-25-40(8)17-22(45)33(41(9)12-10-27(57-41)38(5,6)51)39(40,7)14-15-42(25)19-43(42)13-11-26(37(3,4)34(24)43)56-36-32(54-21(2)44)29(48)23(46)18-52-36/h20,22-36,45-51H,10-19H2,1-9H3

> <INCHI_KEY>
YBOUMWDQINSHIS-UHFFFAOYSA-N

> <FORMULA>
C43H70O14

> <MOLECULAR_WEIGHT>
811.019

> <EXACT_MASS>
810.476556934

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
89.4595146353716

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dihydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
1.176492346666667

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.768100971713228

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.121098406398831

> <JCHEM_PKA_STRONGEST_BASIC>
-2.87594324507326

> <JCHEM_POLAR_SURFACE_AREA>
214.05999999999997

> <JCHEM_REFRACTIVITY>
202.18790000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      10.481   6.386   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.965   6.657   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       7.972   5.479   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       6.456   5.750   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.463   4.573   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.986   3.125   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.502   2.854   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.026   1.405   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.542   1.134   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.173   2.629   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.757   2.079   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.032   1.215   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      13.480   1.738   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      11.604  -0.264   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.549  -1.480   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.241  -2.293   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.660  -0.413   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.018  -1.139   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.747  -2.655   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      13.221  -2.866   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      15.814  -3.766   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.703  -4.833   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.881  -4.876   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      16.924  -2.698   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      10.065  -0.314   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.737  -1.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.072  -1.492   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.556  -1.221   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.033   0.228   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.040  -0.949   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.517   0.499   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.524  -0.678   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.008  -0.407   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.485   1.041   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.969   1.312   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.446   2.761   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.439   3.938   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.915   5.386   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.601   5.657   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.124   7.106   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -1.593   4.480   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -3.109   4.751   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -1.070   3.032   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -2.063   1.854   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -3.579   2.125   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -4.102   3.574   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -4.571   0.948   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.478   2.218   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.146   2.992   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.008   3.664   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.994   1.947   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.933   7.199   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       4.417   7.470   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       6.926   8.376   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       6.402   9.824   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       8.441   8.105   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       9.434   9.282   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   56                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   52                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   51                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   29                                                  
CONECT    9    8   10   11   25                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   25                                                  
CONECT   15   14   16   17   20                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19   15                                                       
CONECT   21   19   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21                                                            
CONECT   25   14    9   26   27                                             
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28    8   30   31                                             
CONECT   30   29   31                                                       
CONECT   31   30   29   32   51                                             
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   48                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   43                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   36   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   34   49   50   51                                             
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   48    6   31                                                  
CONECT   52    4   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54    2   57                                                  
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  128    0
END

View in JSmol

Synonyms

Value	Source
4,5-Dihydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[9.7.0.0,.0,.0,]octadecan-6-yl}oxy)oxan-3-yl acetic acid	Generator
4,5-Dihydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetic acid	Generator

Chemical Formula

C₄₃H₇₀O₁₄

Average Mass

811.0190 Da

Monoisotopic Mass

810.47656 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1OC(OC2CC3C4(CC44CCC(OC5OCC(O)C(O)C5OC(C)=O)C(C)(C)C24)CCC2(C)C(C(O)CC32C)C2(C)CCC(O2)C(C)(C)O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C43H70O14/c1-20-28(47)30(49)31(50)35(53-20)55-24-16-25-40(8)17-22(45)33(41(9)12-10-27(57-41)38(5,6)51)39(40,7)14-15-42(25)19-43(42)13-11-26(37(3,4)34(24)43)56-36-32(54-21(2)44)29(48)23(46)18-52-36/h20,22-36,45-51H,10-19H2,1-9H3

InChI Key

YBOUMWDQINSHIS-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
Astragalus coluteocarpus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Cucurbitacin glycosides

Alternative Parents

Substituents

Cucurbitacin glycoside skeleton
Triterpene saponin
Triterpene glycoside
Cycloartanol-skeleton
9b,19-cyclo-lanostane-skeleton
Triterpenoid
Cycloartane-skeleton
16-hydroxysteroid
Hydroxysteroid
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Cyclic alcohol
Tetrahydrofuran
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Polyol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Oxacycle
Acetal
Organoheterocyclic compound
Dialkyl ether
Ether
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Alcohol
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	1.9	ALOGPS
logP	1.18	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	12.12	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	214.06 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	202.19 m³·mol⁻¹	ChemAxon
Polarizability	89.46 Å³	ChemAxon
Number of Rings	8	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

73816216

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4,5-dihydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate (NP0262393)

MOL for NP0262393 (4,5-dihydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)

3D MOL for NP0262393 (4,5-dihydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)

3D SDF for NP0262393 (4,5-dihydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)

3D-SDF for NP0262393 (4,5-dihydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)

PDB for NP0262393 (4,5-dihydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)

3D PDB for NP0262393 (4,5-dihydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)

SMILES for NP0262393 (4,5-dihydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)

INCHI for NP0262393 (4,5-dihydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)

Structure for NP0262393 (4,5-dihydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)

3D Structure for NP0262393 (4,5-dihydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)