NP-MRD: Showing NP-Card for (-)-Linderofruticoside A (NP0071448)

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Record Information

Version

2.0

Created at

2022-04-28 16:49:43 UTC

Updated at

2022-04-28 16:49:44 UTC

NP-MRD ID

NP0071448

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Linderofruticoside A

Description

(3S,6R,7R,8R,10S,13S,22R)-6,7,13,18,22-pentahydroxy-2,4,9,11,15-pentaoxatetracyclo[15.3.1.1¹⁰,¹³.0³,⁸]Docosa-1(21),17,19-trien-16-one belongs to the class of organic compounds known as disaccharides. Disaccharides are compounds containing two carbohydrate moieties linked to each to each other through a glycosidic bond, no set of three or more glycosidically linked carbohydrate units. (-)-Linderofruticoside A is found in Lindera fruticosa. Based on a literature review very few articles have been published on (3S,6R,7R,8R,10S,13S,22R)-6,7,13,18,22-pentahydroxy-2,4,9,11,15-pentaoxatetracyclo[15.3.1.1¹⁰,¹³.0³,⁸]Docosa-1(21),17,19-trien-16-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282218492D          

 28 31  0  0  1  0            999 V2000
    4.7413    2.8743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5037    2.0843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0691    1.4835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0378    1.3644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1097    2.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    3.0636    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7819    3.8536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8721    1.6727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4374    1.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2598    1.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7280    0.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3739   -0.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5673   -0.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2152    0.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9665   -1.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0707   -1.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2431   -0.7179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3562   -0.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7908   -0.2858    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0284    0.5042    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4630    1.1050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7794    0.5853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9686   -0.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7007    1.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8314    0.6934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325   -1.0290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9184   -0.9063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1759    3.4751    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  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  6  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  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
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
  2 24  1  6  0  0  0
 20 25  1  6  0  0  0
 19 26  1  6  0  0  0
 12 27  1  0  0  0  0
  1 28  1  6  0  0  0
M  END

     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
   -4.5557    1.9612   -0.5644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5085    1.2012   -0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8516   -0.1553   -0.5376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5080   -1.1448    0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4126   -2.0330   -0.1418 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9908   -3.2935   -0.4506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6549   -1.5004   -1.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3867   -1.2144   -0.9143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0833   -1.8730    0.2516 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6788   -1.0785    1.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6619   -0.3183    0.5613 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0230    0.7775    1.5406 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3623    1.1467    1.4385 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7341    1.3674    0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7840    0.0240   -0.5739 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1131   -0.4501   -0.5794 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9199   -1.0092    0.1258 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5557   -1.5374    1.2240 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1924    1.8743    1.2894 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0477    2.0709    0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2578    3.0696   -0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7051    3.4510   -1.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9270    2.7829   -1.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8806    3.1874   -2.1448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1537    1.7735   -0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1695    1.4170    0.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3706   -2.2768    0.8976 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3915   -3.6121    1.2697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3870   -1.8242    0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2108   -0.7641    1.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2037   -3.6832    0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1274   -0.6245   -1.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5941   -2.3220   -2.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4063   -2.8248   -0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2842    0.2105   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8568    0.4647    2.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7564    1.7808    0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0049    2.0371   -0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4408    0.1861   -1.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5913   -0.1341    0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6789   -1.7695   -0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2939   -0.9924    1.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    3.6328   -0.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5541    4.2233   -2.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7811    2.9068   -2.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3068    0.6610    1.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5925   -1.6929    1.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5488   -4.0789    1.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 27  1  0
 27  9  1  0
  9  8  1  0
  8  7  1  0
  7  5  1  0
  5  6  1  6
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  0
  2 25  1  0
 25 26  1  0
 26 20  2  0
 20 19  1  0
 19 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 11  1  0
 11 10  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
  5 27  1  0
 23 25  2  0
 10  9  1  0
 11 12  1  0
 28 48  1  0
 27 47  1  1
  9 34  1  6
  7 32  1  0
  7 33  1  0
  6 31  1  0
  4 29  1  0
  4 30  1  0
 26 46  1  0
 12 36  1  1
 14 37  1  0
 14 38  1  0
 15 39  1  6
 16 40  1  0
 17 41  1  6
 18 42  1  0
 11 35  1  6
 21 43  1  0
 22 44  1  0
 24 45  1  0
M  END


  Mrv1652304282218492D          

 28 31  0  0  1  0            999 V2000
    4.7413    2.8743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5037    2.0843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0691    1.4835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0378    1.3644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1097    2.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    3.0636    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7819    3.8536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8721    1.6727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4374    1.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2598    1.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7280    0.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3739   -0.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5673   -0.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2152    0.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9665   -1.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0707   -1.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2431   -0.7179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3562   -0.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7908   -0.2858    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0284    0.5042    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4630    1.1050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7794    0.5853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9686   -0.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7007    1.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8314    0.6934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325   -1.0290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9184   -0.9063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1759    3.4751    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  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  6  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  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
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
  2 24  1  6  0  0  0
 20 25  1  6  0  0  0
 19 26  1  6  0  0  0
 12 27  1  0  0  0  0
  1 28  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0071448

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H]1[C@H]2OC[C@]1(O)COC(=O)C1=CC(O[C@@H]3OC[C@@H](O)[C@@H](O)[C@H]3O2)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C17H20O11/c18-9-2-1-7-3-8(9)14(22)25-5-17(23)6-26-16(13(17)21)28-12-11(20)10(19)4-24-15(12)27-7/h1-3,10-13,15-16,18-21,23H,4-6H2/t10-,11-,12-,13+,15+,16+,17-/m1/s1

> <INCHI_KEY>
KZFNTLYLMIGDHI-FXGHBMSUSA-N

> <FORMULA>
C17H20O11

> <MOLECULAR_WEIGHT>
400.336

> <EXACT_MASS>
400.100561464

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
36.24654425128196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6R,7R,8R,10S,13S,22R)-6,7,13,18,22-pentahydroxy-2,4,9,11,15-pentaoxatetracyclo[15.3.1.1^{10,13}.0^{3,8}]docosa-1(20),17(21),18-trien-16-one

> <ALOGPS_LOGP>
-1.00

> <JCHEM_LOGP>
-0.5760630059999998

> <ALOGPS_LOGS>
-0.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.812139615031505

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.009519725689897

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5268953575648183

> <JCHEM_POLAR_SURFACE_AREA>
164.37

> <JCHEM_REFRACTIVITY>
86.6359

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.36e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6R,7R,8R,10S,13S,22R)-6,7,13,18,22-pentahydroxy-2,4,9,11,15-pentaoxatetracyclo[15.3.1.1^{10,13}.0^{3,8}]docosa-1(20),17(21),18-trien-16-one

> <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       8.850   5.365   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.407   3.891   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.462   2.769   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      11.271   2.547   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      11.405   4.597   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.349   5.719   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.793   7.193   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      10.961   3.122   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      12.017   2.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.552   2.124   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.426   0.856   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.765  -0.535   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.259  -1.025   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.602   0.368   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.137  -2.081   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      11.332  -3.608   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       9.787  -1.340   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.132  -1.655   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.076  -0.534   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.520   0.941   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.464   2.063   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.188   1.093   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.541  -0.406   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.908   3.537   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       9.019   1.294   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.407  -1.921   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      14.781  -1.692   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       7.795   6.487   0.000  0.00  0.00           O+0
CONECT    1    2    6   28                                                  
CONECT    2    1    3   24                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    3    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   27                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13    9                                                       
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   23   26                                             
CONECT   20   19   21   25                                                  
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22   19                                                       
CONECT   24   21    2                                                       
CONECT   25   20                                                            
CONECT   26   19                                                            
CONECT   27   12                                                            
CONECT   28    1                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₇H₂₀O₁₁

Average Mass

400.3360 Da

Monoisotopic Mass

400.10056 Da

IUPAC Name

(3S,6R,7R,8R,10S,13S,22R)-6,7,13,18,22-pentahydroxy-2,4,9,11,15-pentaoxatetracyclo[15.3.1.1^{10,13}.0^{3,8}]docosa-1(20),17(21),18-trien-16-one

Traditional Name

(3S,6R,7R,8R,10S,13S,22R)-6,7,13,18,22-pentahydroxy-2,4,9,11,15-pentaoxatetracyclo[15.3.1.1^{10,13}.0^{3,8}]docosa-1(20),17(21),18-trien-16-one

CAS Registry Number

Not Available

SMILES

O[C@H]1[C@H]2OC[C@]1(O)COC(=O)C1=CC(O[C@@H]3OC[C@@H](O)[C@@H](O)[C@H]3O2)=CC=C1O

InChI Identifier

InChI=1S/C17H20O11/c18-9-2-1-7-3-8(9)14(22)25-5-17(23)6-26-16(13(17)21)28-12-11(20)10(19)4-24-15(12)27-7/h1-3,10-13,15-16,18-21,23H,4-6H2/t10-,11-,12-,13+,15+,16+,17-/m1/s1

InChI Key

KZFNTLYLMIGDHI-FXGHBMSUSA-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
Lindera fruticosa	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as disaccharides. Disaccharides are compounds containing two carbohydrate moieties linked to each to each other through a glycosidic bond, no set of three or more glycosidically linked carbohydrate units.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Disaccharides

Alternative Parents

Substituents

Disaccharide
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Oxane
Vinylogous acid
Tetrahydrofuran
Tertiary alcohol
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Organic oxide
Hydrocarbon derivative
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	ALOGPS
logP	-0.58	ChemAxon
logS	-0.8	ALOGPS
pKa (Strongest Acidic)	10.01	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	164.37 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	86.64 m³·mol⁻¹	ChemAxon
Polarizability	36.25 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163002771

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Linderofruticoside A (NP0071448)

MOL for NP0071448 ((-)-Linderofruticoside A)

3D MOL for NP0071448 ((-)-Linderofruticoside A)

3D SDF for NP0071448 ((-)-Linderofruticoside A)

3D-SDF for NP0071448 ((-)-Linderofruticoside A)

PDB for NP0071448 ((-)-Linderofruticoside A)

3D PDB for NP0071448 ((-)-Linderofruticoside A)

SMILES for NP0071448 ((-)-Linderofruticoside A)

INCHI for NP0071448 ((-)-Linderofruticoside A)

Structure for NP0071448 ((-)-Linderofruticoside A)

3D Structure for NP0071448 ((-)-Linderofruticoside A)