NP-MRD: Showing NP-Card for (-)-Alpinoside (NP0072704)

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Record Information

Version

2.0

Created at

2022-04-28 18:00:43 UTC

Updated at

2022-04-28 18:00:43 UTC

NP-MRD ID

NP0072704

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Alpinoside

Description

SCHEMBL420937 belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. (-)-Alpinoside is found in Globularia bisnagarica, Globularia davisiana, Globularia trichosantha, Plantago alpina, Rubus ellipticus, Rubus ellipticus var.obcordatus , Veronica beccabunga and Veronica cymbalaria. Based on a literature review very few articles have been published on SCHEMBL420937.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282220002D          

 29 31  0  0  1  0            999 V2000
    3.3523    1.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    3.1465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781    3.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851    4.1027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739    4.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7812    3.5854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.5396    0.0000 O   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  1  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  5 14  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  6  0  0  0
 16 15  1  6  0  0  0
 16 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
 16 21  1  0  0  0  0
 21 22  1  1  0  0  0
 20 23  1  6  0  0  0
 19 24  1  1  0  0  0
 18 25  1  6  0  0  0
 25 26  1  0  0  0  0
  3 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END

     RDKit          3D

 53 55  0  0  0  0  0  0  0  0999 V2000
   -4.4216   -3.4991   -2.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5520   -3.0340   -1.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8732   -3.2646   -0.0902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4074   -2.3555   -1.5680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5238   -1.8475   -0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0476   -0.6611    0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4571    0.5166    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2253    1.0011   -0.6945 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7761    1.1218    0.2291 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8724    0.2829   -0.0199 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0193   -0.5220    1.0966 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1455   -1.2937    1.1056 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8335   -1.3036    2.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9698   -2.1075    2.4083 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1522   -0.9775    0.0609 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8554   -1.6583   -1.0995 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3717    0.4966   -0.1648 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1389    1.0618    0.8649 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0687    1.2148   -0.2037 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9319    1.8538   -1.4155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5471    2.2075   -1.3685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6168    2.9752   -0.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4198    2.7159    0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4877    3.6186    0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3201    3.4923    1.2914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6973    4.7882   -0.4217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1771    1.5061    0.8369 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3479    0.8241    1.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2936   -0.5866    0.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4673   -3.1990   -2.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1459   -3.0063   -3.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3774   -4.5948   -2.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2026   -2.6382    0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5583   -1.6307   -1.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0099    0.2642   -1.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6862   -0.3157   -0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8192   -2.3608    0.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1814   -1.7167    3.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1950   -0.2800    2.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6934   -1.8301    2.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1440   -1.3836    0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4707   -1.3286   -1.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8977    0.5969   -1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0095    2.0371    0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9610    1.9876    0.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1978    2.5116   -1.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8066    3.8833   -1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7753    4.5998   -1.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5277    1.8618    1.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3422    0.7975    2.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3400    1.2289    1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2275   -1.2997    1.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1954   -0.7511    0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7 27  1  0
 27 28  1  0
 28 29  1  0
 27 23  1  0
 23 22  2  0
 22 21  1  0
 21  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 23 24  1  0
 24 26  1  0
 24 25  2  0
 29  6  1  0
 19 10  1  0
  8  7  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
  5 34  1  0
 27 49  1  1
 28 50  1  0
 28 51  1  0
 29 52  1  0
 29 53  1  0
 22 47  1  0
  8 35  1  6
 10 36  1  6
 12 37  1  6
 13 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  1
 16 42  1  0
 17 43  1  6
 18 44  1  0
 19 45  1  1
 20 46  1  0
 26 48  1  0
M  END


  Mrv1652304282220002D          

 29 31  0  0  1  0            999 V2000
    3.3523    1.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    3.1465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781    3.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851    4.1027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739    4.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7812    3.5854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.5396    0.0000 O   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  1  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  5 14  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  6  0  0  0
 16 15  1  6  0  0  0
 16 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
 16 21  1  0  0  0  0
 21 22  1  1  0  0  0
 20 23  1  6  0  0  0
 19 24  1  1  0  0  0
 18 25  1  6  0  0  0
 25 26  1  0  0  0  0
  3 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0072704

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OCC1=C2[C@H](CC1)C(=CO[C@H]2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H24O11/c1-7(20)26-5-8-2-3-9-10(16(24)25)6-27-17(12(8)9)29-18-15(23)14(22)13(21)11(4-19)28-18/h6,9,11,13-15,17-19,21-23H,2-5H2,1H3,(H,24,25)/t9-,11-,13-,14+,15-,17+,18+/m1/s1

> <INCHI_KEY>
SBKHBPAOTDHFBN-MXGUJTDSSA-N

> <FORMULA>
C18H24O11

> <MOLECULAR_WEIGHT>
416.379

> <EXACT_MASS>
416.131861593

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
40.0570737607413

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4aS)-7-[(acetyloxy)methyl]-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H-cyclopenta[c]pyran-4-carboxylic acid

> <ALOGPS_LOGP>
-1.64

> <JCHEM_LOGP>
-2.0041866459999995

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.206585845005856

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.201683701693607

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810849052328985

> <JCHEM_POLAR_SURFACE_AREA>
172.21

> <JCHEM_REFRACTIVITY>
92.4902

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4aS)-7-[(acetyloxy)methyl]-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H-cyclopenta[c]pyran-4-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  O   UNK     0       6.258   3.613   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.650   5.553   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.143   5.874   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.333   7.338   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.839   7.658   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.698   8.483   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.924   5.923   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.258   6.693   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.258   8.233   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.591   9.003   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.925   8.233   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.925   6.693   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.591   5.923   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.591   4.383   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      10.259   5.923   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      10.259   9.003   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.591  10.543   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.925  11.313   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.924  -0.237   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.590  -1.007   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       6.258  -1.007   0.000  0.00  0.00           O+0
CONECT    1    2   14                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   27                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6   14                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    4                                                       
CONECT    9    6   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    5    1   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   25                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21   23                                                  
CONECT   21   20   16   22                                                  
CONECT   22   21                                                            
CONECT   23   20                                                            
CONECT   24   19                                                            
CONECT   25   18   26                                                       
CONECT   26   25                                                            
CONECT   27    3   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₂₄O₁₁

Average Mass

416.3790 Da

Monoisotopic Mass

416.13186 Da

IUPAC Name

(1S,4aS)-7-[(acetyloxy)methyl]-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H-cyclopenta[c]pyran-4-carboxylic acid

Traditional Name

(1S,4aS)-7-[(acetyloxy)methyl]-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H-cyclopenta[c]pyran-4-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(=O)OCC1=C2[C@H](CC1)C(=CO[C@H]2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)=O

InChI Identifier

InChI=1S/C18H24O11/c1-7(20)26-5-8-2-3-9-10(16(24)25)6-27-17(12(8)9)29-18-15(23)14(22)13(21)11(4-19)28-18/h6,9,11,13-15,17-19,21-23H,2-5H2,1H3,(H,24,25)/t9-,11-,13-,14+,15-,17+,18+/m1/s1

InChI Key

SBKHBPAOTDHFBN-MXGUJTDSSA-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
Globularia bisnagarica	LOTUS Database	35616633
Globularia davisiana	Plant	KNApSAcK
Globularia trichosantha	Plant	KNApSAcK
Plantago alpina	Plant	KNApSAcK
Rubus ellipticus	LOTUS Database	35616633
Rubus ellipticus var.obcordatus	Plant	KNApSAcK
Veronica beccabunga	Plant	KNApSAcK
Veronica cymbalaria	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

Hexose monosaccharide
O-glycosyl compound
Dicarboxylic acid or derivatives
Monosaccharide
Oxane
Vinylogous ester
Carboxylic acid ester
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Primary alcohol
Hydrocarbon derivative
Organic oxide
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	-1.6	ALOGPS
logP	-2	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	4.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	172.21 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	92.49 m³·mol⁻¹	ChemAxon
Polarizability	40.06 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

10214179

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21592389

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Alpinoside (NP0072704)

MOL for NP0072704 ((-)-Alpinoside)

3D MOL for NP0072704 ((-)-Alpinoside)

3D SDF for NP0072704 ((-)-Alpinoside)

3D-SDF for NP0072704 ((-)-Alpinoside)

PDB for NP0072704 ((-)-Alpinoside)

3D PDB for NP0072704 ((-)-Alpinoside)

SMILES for NP0072704 ((-)-Alpinoside)

INCHI for NP0072704 ((-)-Alpinoside)

Structure for NP0072704 ((-)-Alpinoside)

3D Structure for NP0072704 ((-)-Alpinoside)