NP-MRD: Showing NP-Card for (2s,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl (1s,4s,5r,9s,10r,13r,14r)-14-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate (NP0289531)

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Record Information

Version

2.0

Created at

2022-09-09 19:45:31 UTC

Updated at

2022-09-09 19:45:31 UTC

NP-MRD ID

NP0289531

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl (1s,4s,5r,9s,10r,13r,14r)-14-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate

Description

16-Hydroxykaurane-18-oic acid 2-O-(alpha-L-arabinopyranosyl)-beta-D-glucopyranosyl ester belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. (2s,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl (1s,4s,5r,9s,10r,13r,14r)-14-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate is found in Eremosis triflosculosa. Based on a literature review very few articles have been published on 16-Hydroxykaurane-18-oic acid 2-O-(alpha-L-arabinopyranosyl)-beta-D-glucopyranosyl ester.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092221452D          

 43 48  0  0  1  0            999 V2000
    1.8257    0.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0661   -0.0115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6242    0.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4294    0.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765   -0.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1184   -0.9782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8136   -1.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8017   -1.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9836   -1.8467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3031   -2.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9864   -3.1570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1683   -3.2636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8517   -4.0254    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0336   -4.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5322   -3.4769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3531   -4.6806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0364   -5.4424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1711   -4.5740    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6725   -5.2291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878   -3.8122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3059   -3.7055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6226   -2.9437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1212   -2.2886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4028    0.5335    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1586    1.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0038    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474    0.1857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7854   -0.2403    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4825    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2972   -0.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1637   -0.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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  6  0  0  0
  6  8  1  1  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
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 11 20  1  0  0  0  0
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 22 23  1  0  0  0  0
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 27 29  1  0  0  0  0
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 29 30  1  1  0  0  0
  6 31  1  0  0  0  0
  2 31  1  0  0  0  0
 31 32  1  1  0  0  0
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 37 38  1  0  0  0  0
 39 38  1  1  0  0  0
 34 39  1  0  0  0  0
  2 39  1  0  0  0  0
 36 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  1  0  0  0
 40 43  1  0  0  0  0
 34 43  1  0  0  0  0
M  END

     RDKit          3D

 93 98  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309092221452D          

 43 48  0  0  1  0            999 V2000
    1.8257    0.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0661   -0.0115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6242    0.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4294    0.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765   -0.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1184   -0.9782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8136   -1.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8017   -1.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9836   -1.8467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3031   -2.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9864   -3.1570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1683   -3.2636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8517   -4.0254    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0336   -4.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5322   -3.4769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3531   -4.6806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0364   -5.4424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1711   -4.5740    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6725   -5.2291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878   -3.8122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3059   -3.7055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6226   -2.9437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1212   -2.2886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4378   -1.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2559   -1.4201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5726   -0.6583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7573   -2.0753    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5754   -1.9686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4406   -2.8371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9420   -3.4922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3132   -0.7987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7596   -1.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9506   -1.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6469   -0.4671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1726    0.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4028    0.5335    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1586    1.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0038    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474    0.1857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7854   -0.2403    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4825    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2972   -0.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1637   -0.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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  6  0  0  0
  6  8  1  1  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  6  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  1  0  0  0
  6 31  1  0  0  0  0
  2 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 36 35  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 39 38  1  1  0  0  0
 34 39  1  0  0  0  0
  2 39  1  0  0  0  0
 36 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  1  0  0  0
 40 43  1  0  0  0  0
 34 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0289531

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@]1(O)C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@](C)([C@H]1CC3)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C31H50O12/c1-28-8-4-9-29(2,18(28)7-10-31-11-15(5-6-19(28)31)30(3,39)14-31)27(38)43-26-24(22(36)21(35)17(12-32)41-26)42-25-23(37)20(34)16(33)13-40-25/h15-26,32-37,39H,4-14H2,1-3H3/t15-,16+,17-,18+,19+,20+,21-,22+,23-,24-,25+,26+,28-,29-,30-,31+/m1/s1

> <INCHI_KEY>
RAMZOIXSGZNZAP-GQEXHLRCSA-N

> <FORMULA>
C31H50O12

> <MOLECULAR_WEIGHT>
614.729

> <EXACT_MASS>
614.33022705

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
63.959566156127224

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl (1S,4S,5R,9S,10R,13R,14R)-14-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate

> <JCHEM_LOGP>
0.43170055333333385

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.749569201852918

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.116495749573488

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6794371378532998

> <JCHEM_POLAR_SURFACE_AREA>
195.6

> <JCHEM_REFRACTIVITY>
148.15020000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl (1S,4S,5R,9S,10R,13R,14R)-14-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       3.408   1.452   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.857  -0.022   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.899   1.113   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.402   0.777   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.863  -0.692   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.821  -1.826   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.119  -2.655   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.230  -3.248   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.703  -3.447   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       6.166  -4.471   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.575  -5.893   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.048  -6.092   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.456  -7.514   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.929  -7.713   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.993  -6.490   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.392  -8.737   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.801 -10.159   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.919  -8.538   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.855  -9.761   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.511  -7.116   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.038  -6.917   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.629  -5.495   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.693  -4.272   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.284  -2.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.811  -2.651   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.402  -1.229   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      10.747  -3.874   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      12.274  -3.675   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      10.156  -5.296   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      11.092  -6.519   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.318  -1.491   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.285  -2.656   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.774  -2.341   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.208  -0.872   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.322   0.124   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.752   0.996   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.296   2.224   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.874   1.924   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.328   0.347   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.466  -0.449   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.767   0.375   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -2.422  -1.656   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.306  -1.583   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   31   39                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   31                                             
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   11   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   29                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   22   30                                                  
CONECT   30   29                                                            
CONECT   31    6    2   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   39   43                                             
CONECT   35   34   36                                                       
CONECT   36   35   37   40                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   34    2                                                  
CONECT   40   36   41   42   43                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   40   34                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   96    0
END

View in JSmol

Synonyms

Value	Source
16-Hydroxykaurane-18-Oate 2-O-(a-L-arabinopyranosyl)-b-D-glucopyranosyl ester	Generator
16-Hydroxykaurane-18-Oate 2-O-(alpha-L-arabinopyranosyl)-beta-D-glucopyranosyl ester	Generator
16-Hydroxykaurane-18-Oate 2-O-(α-L-arabinopyranosyl)-β-D-glucopyranosyl ester	Generator
16-Hydroxykaurane-18-Oic acid 2-O-(a-L-arabinopyranosyl)-b-D-glucopyranosyl ester	Generator
16-Hydroxykaurane-18-Oic acid 2-O-(α-L-arabinopyranosyl)-β-D-glucopyranosyl ester	Generator

Chemical Formula

C₃₁H₅₀O₁₂

Average Mass

614.7290 Da

Monoisotopic Mass

614.33023 Da

IUPAC Name

(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl (1S,4S,5R,9S,10R,13R,14R)-14-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@]1(O)C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@](C)([C@H]1CC3)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C31H50O12/c1-28-8-4-9-29(2,18(28)7-10-31-11-15(5-6-19(28)31)30(3,39)14-31)27(38)43-26-24(22(36)21(35)17(12-32)41-26)42-25-23(37)20(34)16(33)13-40-25/h15-26,32-37,39H,4-14H2,1-3H3/t15-,16+,17-,18+,19+,20+,21-,22+,23-,24-,25+,26+,28-,29-,30-,31+/m1/s1

InChI Key

RAMZOIXSGZNZAP-GQEXHLRCSA-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
Eremosis triflosculosa	LOTUS Database	35616633

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
Kaurane diterpenoid
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Polyol
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Oxacycle
Acetal
Carboxylic acid derivative
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Primary 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	0.43	ChemAxon
pKa (Strongest Acidic)	12.12	ChemAxon
pKa (Strongest Basic)	-0.68	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	195.6 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	148.15 m³·mol⁻¹	ChemAxon
Polarizability	63.96 Å³	ChemAxon
Number of Rings	6	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

101391410

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl (1s,4s,5r,9s,10r,13r,14r)-14-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate (NP0289531)

MOL for NP0289531 ((2s,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl (1s,4s,5r,9s,10r,13r,14r)-14-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate)

3D MOL for NP0289531 ((2s,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl (1s,4s,5r,9s,10r,13r,14r)-14-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate)

3D SDF for NP0289531 ((2s,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl (1s,4s,5r,9s,10r,13r,14r)-14-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate)

3D-SDF for NP0289531 ((2s,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl (1s,4s,5r,9s,10r,13r,14r)-14-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate)

PDB for NP0289531 ((2s,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl (1s,4s,5r,9s,10r,13r,14r)-14-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate)

3D PDB for NP0289531 ((2s,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl (1s,4s,5r,9s,10r,13r,14r)-14-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate)

SMILES for NP0289531 ((2s,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl (1s,4s,5r,9s,10r,13r,14r)-14-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate)

INCHI for NP0289531 ((2s,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl (1s,4s,5r,9s,10r,13r,14r)-14-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate)

Structure for NP0289531 ((2s,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl (1s,4s,5r,9s,10r,13r,14r)-14-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate)

3D Structure for NP0289531 ((2s,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2s,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl (1s,4s,5r,9s,10r,13r,14r)-14-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate)