NP-MRD: Showing NP-Card for Pseudolaric acid A-O-beta-D-glucopyranoside (NP0139223)

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Record Information

Version

2.0

Created at

2022-06-29 19:44:44 UTC

Updated at

2022-06-29 19:44:44 UTC

NP-MRD ID

NP0139223

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pseudolaric acid A-O-beta-D-glucopyranoside

Description

Pseudolaric acid A beta-D-glucoside, also known as pseudolarate a b-D-glucoside, belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. Based on a literature review very few articles have been published on Pseudolaric acid A beta-D-glucoside.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292221442D          

 40 43  0  0  1  0            999 V2000
    4.0892    1.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2469    0.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0745    0.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3362   -0.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5880    0.0163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9202    0.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5368    1.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7267    1.6578    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3933    0.8180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8987    1.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7236    1.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6142    0.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1032   -0.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3175   -1.3548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6568   -1.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0998    1.1215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1282    0.2970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7905   -0.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9135   -1.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2399    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8575    1.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6635    0.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5271    0.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1008    0.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8596   -0.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9047    0.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4673   -0.1083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1460    1.2840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9498    1.4695    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5124    0.8661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3163    1.0517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5576    1.8406    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9950    2.4440    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1911    2.2585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2362    3.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0401    3.4185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3614    2.0261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8789    0.4483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2712    0.0772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5881    2.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
  9 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  2  0  0  0  0
 16 20  1  1  0  0  0
 16 21  1  6  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 28  1  1  0  0  0
 29 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
 29 34  1  0  0  0  0
 33 35  1  1  0  0  0
 35 36  1  0  0  0  0
 32 37  1  6  0  0  0
 31 38  1  1  0  0  0
 30 39  1  6  0  0  0
  8 40  1  1  0  0  0
M  END

     RDKit          3D

 82 85  0  0  0  0  0  0  0  0999 V2000
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   -5.9335    1.6814    0.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7367    0.7974    1.0478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5916    1.6274    0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0048    0.3500   -0.0526 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7765   -0.2247   -1.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8525   -1.1741   -1.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0018   -2.1116    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9255   -3.2538   -0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4770   -2.1485    1.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5344   -1.2098    1.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5754   -0.6207    0.9360 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4523    0.0529    1.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9150    1.0551    0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6171    0.7802   -0.6256 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8335    1.9990   -1.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8077   -0.9623   -0.0786 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4575   -2.1829   -0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1598   -3.2952    0.0733 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3403   -0.7653    1.3022 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6282   -0.2188    1.2032 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5004    0.1584    2.1458 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0410    0.1326    1.8144 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4393    1.3261    2.2554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3671   -1.5800   -0.9317 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0747   -2.9857    0.6576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6020    2.9304    2.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4530    3.2107    1.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9400    2.1366    1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5499    2.3727   -0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7230    1.9838   -2.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
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 12 13  1  0
 13 14  1  0
 14 15  1  0
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 17 18  1  0
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 38 39  1  0
 39 40  2  0
 17 19  1  1
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 34 36  1  0
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 12  5  1  0
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 36 27  1  0
 15  5  1  0
  1 41  1  0
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 31 76  1  0
 32 77  1  1
 33 78  1  0
 34 79  1  1
 35 80  1  0
 36 81  1  1
 37 82  1  0
M  END


  Mrv1652306292221442D          

 40 43  0  0  1  0            999 V2000
    4.0892    1.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2469    0.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9498    1.4695    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5124    0.8661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3163    1.0517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5576    1.8406    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9950    2.4440    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1911    2.2585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2362    3.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0401    3.4185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3614    2.0261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8789    0.4483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2712    0.0772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5881    2.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
  9 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  2  0  0  0  0
 16 20  1  1  0  0  0
 16 21  1  6  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 28  1  1  0  0  0
 29 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
 29 34  1  0  0  0  0
 33 35  1  1  0  0  0
 35 36  1  0  0  0  0
 32 37  1  6  0  0  0
 31 38  1  1  0  0  0
 30 39  1  6  0  0  0
  8 40  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0139223

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)C[C@]12CCC(C)=CC[C@]11CC[C@@]2(C)[C@](C)(OC1=O)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H42O10/c1-17-8-11-29-14-13-27(4,30(29,12-9-17)15-19(3)32)28(5,40-26(29)37)10-6-7-18(2)24(36)39-25-23(35)22(34)21(33)20(16-31)38-25/h6-8,10,20-23,25,31,33-35H,9,11-16H2,1-5H3/b10-6+,18-7+/t20-,21-,22+,23-,25+,27+,28-,29-,30+/m1/s1

> <INCHI_KEY>
PONQZACKSXPFBQ-WDLQANHASA-N

> <FORMULA>
C30H42O10

> <MOLECULAR_WEIGHT>
562.656

> <EXACT_MASS>
562.277797552

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
60.30405426524419

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E,4E)-2-methyl-5-[(1R,7S,8R,9R)-4,8,9-trimethyl-11-oxo-7-(2-oxopropyl)-10-oxatricyclo[6.3.2.0^{1,7}]tridec-3-en-9-yl]penta-2,4-dienoate

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
2.150570011333331

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.194438429874094

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.195722951293986

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810938228983064

> <JCHEM_POLAR_SURFACE_AREA>
159.82

> <JCHEM_REFRACTIVITY>
145.18630000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E,4E)-2-methyl-5-[(1R,7S,8R,9R)-4,8,9-trimethyl-11-oxo-7-(2-oxopropyl)-10-oxatricyclo[6.3.2.0^{1,7}]tridec-3-en-9-yl]penta-2,4-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0       7.633   1.935   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.061   1.575   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.739   0.069   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.361  -0.619   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.964   0.030   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.584   1.440   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.869   2.804   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.356   3.095   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.601   1.527   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.544   2.744   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.084   2.765   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.146   0.672   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.193  -0.954   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.593  -2.529   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.226  -1.876   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.186   2.093   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.239   0.554   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.476  -0.364   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.705  -2.049   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.448   3.621   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.601   2.396   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.105   1.707   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.717   1.726   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.788   0.578   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.338  -0.895   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.289   0.924   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -8.339  -0.202   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -7.739   2.397   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -9.240   2.743   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -10.290   1.617   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -11.790   1.963   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -12.241   3.436   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -11.191   4.562   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -9.690   4.216   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0     -11.641   6.035   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -13.141   6.381   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0     -13.741   3.782   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0     -12.841   0.837   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -9.840   0.144   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.098   4.781   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9   18                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   16   40                                             
CONECT    9    8    5   10   12                                             
CONECT   10    9   11                                                       
CONECT   11   10    2                                                       
CONECT   12    9   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    8   17   20   21                                             
CONECT   17   16   18                                                       
CONECT   18   17    5   19                                                  
CONECT   19   18                                                            
CONECT   20   16                                                            
CONECT   21   16   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31   39                                                  
CONECT   31   30   32   38                                                  
CONECT   32   31   33   37                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33   29                                                       
CONECT   35   33   36                                                       
CONECT   36   35                                                            
CONECT   37   32                                                            
CONECT   38   31                                                            
CONECT   39   30                                                            
CONECT   40    8                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

View in JSmol

Synonyms

Value	Source
Pseudolarate a b-D-glucoside	Generator
Pseudolarate a beta-D-glucoside	Generator
Pseudolarate a β-D-glucoside	Generator
Pseudolaric acid a b-D-glucoside	Generator
Pseudolaric acid a β-D-glucoside	Generator

Chemical Formula

C₃₀H₄₂O₁₀

Average Mass

562.6560 Da

Monoisotopic Mass

562.27780 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(=O)C[C@]12CCC(C)=CC[C@]11CC[C@@]2(C)[C@](C)(OC1=O)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C30H42O10/c1-17-8-11-29-14-13-27(4,30(29,12-9-17)15-19(3)32)28(5,40-26(29)37)10-6-7-18(2)24(36)39-25-23(35)22(34)21(33)20(16-31)38-25/h6-8,10,20-23,25,31,33-35H,9,11-16H2,1-5H3/b10-6+,18-7+/t20-,21-,22+,23-,25+,27+,28-,29-,30+/m1/s1

InChI Key

PONQZACKSXPFBQ-WDLQANHASA-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 lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpene lactone
Diterpenoid
Prenyldaucane diterpenoid
Hexose monosaccharide
Caprolactone
Delta valerolactone
Fatty acid ester
Delta_valerolactone
Oxepane
Oxane
Monosaccharide
Fatty acyl
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Organoheterocyclic compound
Polyol
Oxacycle
Carboxylic acid derivative
Acetal
Primary alcohol
Organic oxide
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxygen compound
Aldehyde
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

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

38236366

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

98047196

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Pseudolaric acid A-O-beta-D-glucopyranoside (NP0139223)

MOL for NP0139223 (Pseudolaric acid A-O-beta-D-glucopyranoside)

3D MOL for NP0139223 (Pseudolaric acid A-O-beta-D-glucopyranoside)

3D SDF for NP0139223 (Pseudolaric acid A-O-beta-D-glucopyranoside)

3D-SDF for NP0139223 (Pseudolaric acid A-O-beta-D-glucopyranoside)

PDB for NP0139223 (Pseudolaric acid A-O-beta-D-glucopyranoside)

3D PDB for NP0139223 (Pseudolaric acid A-O-beta-D-glucopyranoside)

SMILES for NP0139223 (Pseudolaric acid A-O-beta-D-glucopyranoside)

INCHI for NP0139223 (Pseudolaric acid A-O-beta-D-glucopyranoside)

Structure for NP0139223 (Pseudolaric acid A-O-beta-D-glucopyranoside)

3D Structure for NP0139223 (Pseudolaric acid A-O-beta-D-glucopyranoside)