NP-MRD: Showing NP-Card for (-)-Seguinoside B (NP0071840)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-28 17:11:23 UTC

Updated at

2022-04-28 17:11:23 UTC

NP-MRD ID

NP0071840

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Seguinoside B

Description

Seguinoside B belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. (-)-Seguinoside B is found in Atractylodes japonica and Myrsine seguinii. Based on a literature review a small amount of articles have been published on Seguinoside B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282219122D          

 28 30  0  0  1  0            999 V2000
   -0.7177   -9.0618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3822   -8.3081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4383   -8.2219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9232   -8.8893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5877   -9.6430    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2328   -9.7292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5683  -10.4829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0834  -11.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7371  -11.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220  -11.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8864  -12.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0659  -12.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4190  -11.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3713  -13.1526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726  -10.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7437   -8.8031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7739   -7.4682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8671   -7.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5315   -6.8870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -6.2195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8414   -6.2195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964   -5.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7615   -5.4349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0231   -5.1800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8339   -4.2312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0239   -4.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4439   -3.5211    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  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
  5 15  1  1  0  0  0
  4 16  1  6  0  0  0
  3 17  1  1  0  0  0
  2 18  1  6  0  0  0
 18 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  1  0  0  0
 23 26  1  1  0  0  0
 23 27  1  6  0  0  0
 27 28  1  0  0  0  0
M  END

     RDKit          3D

 52 54  0  0  0  0  0  0  0  0999 V2000
   -5.9969   -1.5591   -0.7619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7557   -1.0110   -1.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7011    0.3878   -0.4931 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7214    1.1263   -1.0780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7943    0.3898    1.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8347    1.3373    1.4426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7247    0.9162    0.6654 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5135   -0.3921    0.9969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2638   -0.6542    1.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2267   -0.3370    0.4406 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0336   -0.6079    0.9798 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0197   -0.5790   -0.0323 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2498   -0.6575    0.6285 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2932    0.2240    0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    1.3803   -0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3618    2.2606   -0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4799    1.9787    0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5447    2.8867    0.4781 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5210    0.8407    1.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4632   -0.0191    1.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8648   -1.8503   -0.8698 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9523   -1.5581   -2.2292 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4768   -2.4126   -0.6331 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3413   -2.9958    0.6153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5026   -1.2660   -0.7476 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3020   -0.5480   -1.9283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3373    1.0108   -0.7125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5279    2.3857   -0.9625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4495   -1.0345   -0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6202   -0.9156   -2.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9348   -1.6501   -0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2086    1.6904   -0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8069    0.6490    1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4639   -0.5748    1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8708    1.6027    0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0434   -0.1210    2.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2413   -1.7415    1.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2249    0.7165    0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9170    0.3130   -0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4065    1.6377   -0.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033    3.1485   -0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5550    3.6510    1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4195    0.6298    1.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4771   -0.9228    1.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5884   -2.6251   -0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4517   -0.7463   -2.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2208   -3.1539   -1.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1961   -3.2980    0.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5181   -1.6752   -0.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3006    0.4115   -1.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7737    0.5290   -1.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7649    2.8028   -0.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  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
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 12 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
  7 27  1  0
 27 28  1  0
 27  3  1  0
 25 10  1  0
 20 14  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  7 35  1  6
  9 36  1  0
  9 37  1  0
 10 38  1  6
 12 39  1  6
 15 40  1  0
 16 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  1
 22 46  1  0
 23 47  1  6
 24 48  1  0
 25 49  1  1
 26 50  1  0
 27 51  1  6
 28 52  1  0
M  END


  Mrv1652304282219122D          

 28 30  0  0  1  0            999 V2000
   -0.7177   -9.0618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3822   -8.3081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4383   -8.2219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9232   -8.8893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5877   -9.6430    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2328   -9.7292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5683  -10.4829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0834  -11.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7371  -11.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220  -11.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8864  -12.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0659  -12.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4190  -11.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3713  -13.1526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726  -10.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7437   -8.8031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7739   -7.4682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8671   -7.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5315   -6.8870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -6.2195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8414   -6.2195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0964   -5.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7615   -5.4349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0231   -5.1800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8339   -4.2312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0239   -4.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4439   -3.5211    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  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
  5 15  1  1  0  0  0
  4 16  1  6  0  0  0
  3 17  1  1  0  0  0
  2 18  1  6  0  0  0
 18 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  1  0  0  0
 23 26  1  1  0  0  0
 23 27  1  6  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0071840

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](OC3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C17H24O11/c18-6-17(24)7-26-16(14(17)23)25-5-10-11(20)12(21)13(22)15(28-10)27-9-3-1-8(19)2-4-9/h1-4,10-16,18-24H,5-7H2/t10-,11-,12+,13-,14+,15-,16-,17-/m1/s1

> <INCHI_KEY>
MJAVHXIMPOPFJG-DCSNAHRYSA-N

> <FORMULA>
C17H24O11

> <MOLECULAR_WEIGHT>
404.368

> <EXACT_MASS>
404.131861593

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
38.100564079231575

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6S)-2-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.51

> <JCHEM_LOGP>
-2.178451980666666

> <ALOGPS_LOGS>
-1.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.706030542977393

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.81657681059313

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1423790163389214

> <JCHEM_POLAR_SURFACE_AREA>
178.53

> <JCHEM_REFRACTIVITY>
88.8344

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.42e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5R,6S)-2-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol

> <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      -1.340 -16.915   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.713 -15.508   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.818 -15.347   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.723 -16.593   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.097 -18.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.435 -18.161   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.061 -19.568   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.156 -20.814   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.376 -20.653   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.281 -21.899   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.655 -23.306   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.123 -23.467   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.782 -22.221   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.560 -24.552   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       2.002 -19.246   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       3.255 -16.432   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.445 -13.941   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.619 -14.263   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.992 -12.856   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.897 -11.610   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.437 -11.610   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.913 -10.145   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.421 -10.145   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.043  -9.669   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -3.423  -7.898   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.911  -7.898   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.695  -6.573   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   18                                                  
CONECT    3    2    4   17                                                  
CONECT    4    3    5   16                                                  
CONECT    5    4    6   15                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14   11                                                            
CONECT   15    5                                                            
CONECT   16    4                                                            
CONECT   17    3                                                            
CONECT   18    2   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   26   27                                             
CONECT   24   23   20   25                                                  
CONECT   25   24                                                            
CONECT   26   23                                                            
CONECT   27   23   28                                                       
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₇H₂₄O₁₁

Average Mass

404.3680 Da

Monoisotopic Mass

404.13186 Da

IUPAC Name

(2R,3S,4S,5R,6S)-2-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol

Traditional Name

(2R,3S,4S,5R,6S)-2-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](OC3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O

InChI Identifier

InChI=1S/C17H24O11/c18-6-17(24)7-26-16(14(17)23)25-5-10-11(20)12(21)13(22)15(28-10)27-9-3-1-8(19)2-4-9/h1-4,10-16,18-24H,5-7H2/t10-,11-,12+,13-,14+,15-,16-,17-/m1/s1

InChI Key

MJAVHXIMPOPFJG-DCSNAHRYSA-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
Atractylodes japonica	Plant	KNApSAcK
Myrsine seguinii	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Disaccharide
O-glycosyl compound
4-alkoxyphenol
Phenoxy compound
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Oxane
Tetrahydrofuran
Tertiary alcohol
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
Primary alcohol
Hydrocarbon derivative
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	-1.5	ALOGPS
logP	-2.2	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	9.82	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	178.53 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	88.83 m³·mol⁻¹	ChemAxon
Polarizability	38.1 Å³	ChemAxon
Number of Rings	3	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

C00031363

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

100953218

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (-)-Seguinoside B (NP0071840)

MOL for NP0071840 ((-)-Seguinoside B)

3D MOL for NP0071840 ((-)-Seguinoside B)

3D SDF for NP0071840 ((-)-Seguinoside B)

3D-SDF for NP0071840 ((-)-Seguinoside B)

PDB for NP0071840 ((-)-Seguinoside B)

3D PDB for NP0071840 ((-)-Seguinoside B)

SMILES for NP0071840 ((-)-Seguinoside B)

INCHI for NP0071840 ((-)-Seguinoside B)

Structure for NP0071840 ((-)-Seguinoside B)

3D Structure for NP0071840 ((-)-Seguinoside B)