NP-MRD: Showing NP-Card for (+)-Eupteleasaponin IX (NP0072886)

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Record Information

Version

2.0

Created at

2022-04-28 18:10:04 UTC

Updated at

2022-04-28 18:10:04 UTC

NP-MRD ID

NP0072886

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Eupteleasaponin IX

Description

(2R,4aR,6aS,6bR,8aR,9S,10S,12aS,12bR,14bS)-9-({[(2R,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4-dihydroxy-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-2,10-dihydroxy-2,6a,6b,9,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (+)-Eupteleasaponin IX is found in Euptelea polyandra SIEB.et ZUCC. Based on a literature review very few articles have been published on (2R,4aR,6aS,6bR,8aR,9S,10S,12aS,12bR,14bS)-9-({[(2R,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4-dihydroxy-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-2,10-dihydroxy-2,6a,6b,9,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282220102D          

 58 64  0  0  1  0            999 V2000
    6.0770   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2732    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4553    2.3388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5416    4.8123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.5285    6.9483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5573    6.1238    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8577    5.6866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857    5.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6280    7.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9985    5.5869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7269    5.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4266    5.5370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3977    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2520    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1058   -1.1265    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  1  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4 14  1  0  0  0  0
 12 15  1  1  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 26 25  1  6  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
 26 31  1  0  0  0  0
 31 32  1  1  0  0  0
 30 33  1  1  0  0  0
 29 34  1  1  0  0  0
 35 34  1  1  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
 35 40  1  0  0  0  0
 39 41  1  6  0  0  0
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 22 51  1  6  0  0  0
 19 52  1  1  0  0  0
 11 53  1  6  0  0  0
  4 54  1  6  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
  1 57  1  6  0  0  0
  1 58  1  1  0  0  0
M  END

     RDKit          3D

126132  0  0  0  0  0  0  0  0999 V2000
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    5.0896   -1.2371    3.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2755   -1.4374    1.8638 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.2806   -0.8861    0.8455 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -9.4532   -0.2014    1.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8653    0.2290   -2.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
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 56124  1  0
 53121  1  6
 54122  1  0
M  END


  Mrv1652304282220102D          

 58 64  0  0  1  0            999 V2000
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  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 12 13  1  0  0  0  0
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 16 17  1  0  0  0  0
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 18 23  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  1  0  0  0
 30 33  1  1  0  0  0
 29 34  1  1  0  0  0
 35 34  1  1  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
 35 40  1  0  0  0  0
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 37 43  1  6  0  0  0
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 28 45  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 23 50  1  1  0  0  0
 22 51  1  6  0  0  0
 19 52  1  1  0  0  0
 11 53  1  6  0  0  0
  4 54  1  6  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
  1 57  1  6  0  0  0
  1 58  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0072886

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](O)[C@H](OC[C@@]3(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]3(C)[C@@H]4CC=C4[C@@H]5C[C@](C)(O)CC[C@@]5(CC[C@@]34C)C(O)=O)O[C@@H]2COC(C)=O)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C43H68O15/c1-21-29(46)30(47)32(49)36(56-21)58-34-25(19-54-22(2)44)57-35(33(50)31(34)48)55-20-40(5)26-10-13-42(7)27(39(26,4)12-11-28(40)45)9-8-23-24-18-38(3,53)14-16-43(24,37(51)52)17-15-41(23,42)6/h8,21,24-36,45-50,53H,9-20H2,1-7H3,(H,51,52)/t21-,24-,25+,26+,27+,28-,29-,30+,31-,32+,33+,34+,35+,36-,38+,39+,40+,41+,42+,43-/m0/s1

> <INCHI_KEY>
DVNCCXRTQIKJIN-AREXRNJDSA-N

> <FORMULA>
C43H68O15

> <MOLECULAR_WEIGHT>
825.002

> <EXACT_MASS>
824.45582149

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
89.1502504251122

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4aR,6aS,6bR,8aR,9S,10S,12aS,12bR,14bS)-9-({[(2R,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4-dihydroxy-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-2,10-dihydroxy-2,6a,6b,9,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
1.5672182873333351

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.947410142961868

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.616253837363544

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9423710198647725

> <JCHEM_POLAR_SURFACE_AREA>
242.12999999999997

> <JCHEM_REFRACTIVITY>
205.1176000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4aR,6aS,6bR,8aR,9S,10S,12aS,12bR,14bS)-9-({[(2R,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4-dihydroxy-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-2,10-dihydroxy-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.510   3.643   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.850   4.366   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.904   5.905   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.263   6.628   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.317   8.167   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.011   8.983   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.349   8.260   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.402   6.721   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.762   5.998   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       1.655   9.076   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -1.065  10.522   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.241  11.338   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.187  12.877   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.493  13.693   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.853  12.970   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.907  11.431   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.601  10.615   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       4.267  10.708   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.159  13.786   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       1.440  15.232   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -1.172  13.600   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -3.677   8.890   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -3.731  10.429   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -5.090  11.152   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -6.396  10.336   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -5.144  12.691   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -0.742   2.920   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -1.746   0.770   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.023   3.635   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      10.574   3.437   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      12.114   3.437   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       9.804   4.771   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      12.650  -1.380   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      11.397  -2.103   0.000  0.00  0.00           O+0
CONECT    1    2    6   57   58                                             
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   14   54                                             
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11   10   12   16   53                                             
CONECT   12   11    7   13   15                                             
CONECT   13   12   14                                                       
CONECT   14   13    4                                                       
CONECT   15   12                                                            
CONECT   16   11   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   10   20   52                                             
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   51                                                  
CONECT   23   22   18   24   50                                             
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   45                                                  
CONECT   29   28   30   34                                                  
CONECT   30   29   31   33                                                  
CONECT   31   30   26   32                                                  
CONECT   32   31                                                            
CONECT   33   30                                                            
CONECT   34   29   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37   44                                                  
CONECT   37   36   38   43                                                  
CONECT   38   37   39   42                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39   35                                                       
CONECT   41   39                                                            
CONECT   42   38                                                            
CONECT   43   37                                                            
CONECT   44   36                                                            
CONECT   45   28   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   23                                                            
CONECT   51   22                                                            
CONECT   52   19                                                            
CONECT   53   11                                                            
CONECT   54    4   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57    1                                                            
CONECT   58    1                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  128    0
END

View in JSmol

Synonyms

Value	Source
(2R,4AR,6as,6BR,8ar,9S,10S,12as,12BR,14BS)-9-({[(2R,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4-dihydroxy-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-2,10-dihydroxy-2,6a,6b,9,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate	Generator

Chemical Formula

C₄₃H₆₈O₁₅

Average Mass

825.0020 Da

Monoisotopic Mass

824.45582 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](O)[C@H](OC[C@@]3(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]3(C)[C@@H]4CC=C4[C@@H]5C[C@](C)(O)CC[C@@]5(CC[C@@]34C)C(O)=O)O[C@@H]2COC(C)=O)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C43H68O15/c1-21-29(46)30(47)32(49)36(56-21)58-34-25(19-54-22(2)44)57-35(33(50)31(34)48)55-20-40(5)26-10-13-42(7)27(39(26,4)12-11-28(40)45)9-8-23-24-18-38(3,53)14-16-43(24,37(51)52)17-15-41(23,42)6/h8,21,24-36,45-50,53H,9-20H2,1-7H3,(H,51,52)/t21-,24-,25+,26+,27+,28-,29-,30+,31-,32+,33+,34+,35+,36-,38+,39+,40+,41+,42+,43-/m0/s1

InChI Key

DVNCCXRTQIKJIN-AREXRNJDSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Euptelea polyandra SIEB.et ZUCC	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Steroid
O-glycosyl compound
Glycosyl compound
Disaccharide
Oxane
Dicarboxylic acid or derivatives
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	2.29	ALOGPS
logP	1.57	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	4.62	ChemAxon
pKa (Strongest Basic)	-0.94	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	242.13 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	205.12 m³·mol⁻¹	ChemAxon
Polarizability	89.15 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162928522

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (+)-Eupteleasaponin IX (NP0072886)

MOL for NP0072886 ((+)-Eupteleasaponin IX)

3D MOL for NP0072886 ((+)-Eupteleasaponin IX)

3D SDF for NP0072886 ((+)-Eupteleasaponin IX)

3D-SDF for NP0072886 ((+)-Eupteleasaponin IX)

PDB for NP0072886 ((+)-Eupteleasaponin IX)

3D PDB for NP0072886 ((+)-Eupteleasaponin IX)

SMILES for NP0072886 ((+)-Eupteleasaponin IX)

INCHI for NP0072886 ((+)-Eupteleasaponin IX)

Structure for NP0072886 ((+)-Eupteleasaponin IX)

3D Structure for NP0072886 ((+)-Eupteleasaponin IX)