NP-MRD: Showing NP-Card for (-)-Sinocrassoside B3 (NP0072317)

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Record Information

Version

2.0

Created at

2022-04-28 17:40:38 UTC

Updated at

2022-04-28 17:40:38 UTC

NP-MRD ID

NP0072317

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Sinocrassoside B3

Description

(2S,3R,4R,5S,6S)-2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-7-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl (2S)-2-methylbutanoate belongs to the class of organic compounds known as flavonoid-7-o-glycosides. (-)-Sinocrassoside B3 is found in Sinocrassula indica . These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position (2S,3R,4R,5S,6S)-2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-7-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl (2S)-2-methylbutanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309272006322D          

 49 53  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309272006322D          

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10004.692110010.2896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10003.977710009.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.692110011.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.406210009.0507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10007.551210007.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.120510008.6394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10014.687710011.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.973310011.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.258910011.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.258910010.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.973210009.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.687710010.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.404310010.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.689610009.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.689610009.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.404210008.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.830610010.2849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10011.116110009.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.116110009.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.544910009.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.549910010.2883    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10006.835510009.8759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10006.835510009.0510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10007.549910008.6387    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10008.264110009.0510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10008.264110009.8759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.262610010.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.973310012.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10011.829810008.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.544910009.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.538810007.3896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10012.538810006.5618    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10013.257510006.1480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10013.972110006.5618    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10013.972110007.3896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10013.257510007.8038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10014.689410007.8032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10011.822210006.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.822610005.3198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10013.258610005.3202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10014.648010005.9831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10013.258610008.6315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 25 26  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 27 17  1  0  0  0  0
 25 20  2  0  0  0  0
 23 26  2  0  0  0  0
 14  2  1  0  0  0  0
 21  4  1  0  0  0  0
 23  3  1  0  0  0  0
 28 29  1  0  0  0  0
 28 33  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33  4  1  6  0  0  0
 28  5  1  1  0  0  0
 29  6  1  1  0  0  0
 30 13  1  6  0  0  0
 31 12  1  1  0  0  0
  9 34  1  0  0  0  0
  8 10  1  6  0  0  0
 15 35  1  0  0  0  0
 36 37  1  0  0  0  0
 42 43  1  0  0  0  0
 43 38  1  0  0  0  0
 39 45  1  1  0  0  0
 42 44  1  6  0  0  0
 45 46  1  0  0  0  0
 38 39  1  0  0  0  0
 40 47  1  6  0  0  0
 41 48  1  1  0  0  0
 39 40  1  0  0  0  0
 43 49  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 49 37  1  0  0  0  0
 26 36  1  0  0  0  0
  1 36  2  0  0  0  0
 37 27  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0072317

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)C(=O)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](OC2=CC(O)=C3C(OC(C4=CC(O)=C(O)C=C4)=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C3=O)=C2)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C32H38O17/c1-4-11(2)30(43)48-28-21(37)12(3)44-32(26(28)42)45-14-8-17(36)20-18(9-14)46-27(13-5-6-15(34)16(35)7-13)29(23(20)39)49-31-25(41)24(40)22(38)19(10-33)47-31/h5-9,11-12,19,21-22,24-26,28,31-38,40-42H,4,10H2,1-3H3/t11-,12-,19+,21-,22+,24-,25+,26+,28+,31-,32-/m0/s1

> <INCHI_KEY>
ONNZFWMVOKSPIJ-XQVWFBJASA-N

> <FORMULA>
C32H38O17

> <MOLECULAR_WEIGHT>
694.639

> <EXACT_MASS>
694.210899764

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
67.97351082221822

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5S,6S)-2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-7-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl (2S)-2-methylbutanoate

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
0.763222778000001

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.570244587375408

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.08379932489507

> <JCHEM_PKA_STRONGEST_BASIC>
-3.626998622906056

> <JCHEM_POLAR_SURFACE_AREA>
271.59

> <JCHEM_REFRACTIVITY>
162.8301

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5S,6S)-2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-7-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl (2S)-2-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  O   UNK     0    8688.7528681.235   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0    8695.4158688.179   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0    8686.0888681.235   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0    8683.4258685.874   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0    8680.7628687.414   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8678.0928685.874   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0    8676.7588685.100   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8675.4258685.874   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8674.0928685.100   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8675.4258687.414   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0    8676.7588683.561   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0    8680.7628681.254   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0    8678.0928682.793   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0    8694.0848687.414   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8692.7508688.183   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8691.4178687.413   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8691.4178685.874   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8692.7508685.104   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8694.0848685.874   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8686.0888685.865   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8684.7548685.095   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8684.7548683.555   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8686.0888682.785   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0    8688.7508685.865   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0    8687.4178685.095   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8687.4178683.555   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8690.0848685.095   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8680.7608685.871   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8679.4268685.102   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8679.4268683.562   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8680.7608682.792   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0    8682.0938683.562   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0    8682.0938685.102   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0    8672.7578685.867   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0    8692.7508689.725   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0    8688.7498682.785   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0    8690.0848683.556   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0    8690.0738680.461   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0    8690.0738678.915   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0    8691.4148678.143   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0    8692.7488678.915   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0    8692.7488680.461   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0    8691.4148681.234   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0    8694.0878681.233   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0    8688.7358678.142   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0    8688.7358676.597   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0    8691.4168676.598   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0    8694.0108677.835   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0    8691.4168682.779   0.000  0.00  0.00           O+0
CONECT    1   36                                                            
CONECT    2   14                                                            
CONECT    3   23                                                            
CONECT    4   21   33                                                       
CONECT    5   28                                                            
CONECT    6    7   29                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8   34                                                       
CONECT   10    8                                                            
CONECT   11    7                                                            
CONECT   12   31                                                            
CONECT   13   30                                                            
CONECT   14   15   19    2                                                  
CONECT   15   14   16   35                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   27                                                  
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   21   25                                                       
CONECT   21   20   22    4                                                  
CONECT   22   21   23                                                       
CONECT   23   22   26    3                                                  
CONECT   24   25   27                                                       
CONECT   25   26   24   20                                                  
CONECT   26   25   23   36                                                  
CONECT   27   24   17   37                                                  
CONECT   28   29   33    5                                                  
CONECT   29   28   30    6                                                  
CONECT   30   29   31   13                                                  
CONECT   31   30   32   12                                                  
CONECT   32   31   33                                                       
CONECT   33   28   32    4                                                  
CONECT   34    9                                                            
CONECT   35   15                                                            
CONECT   36   37   26    1                                                  
CONECT   37   36   49   27                                                  
CONECT   38   43   39                                                       
CONECT   39   45   38   40                                                  
CONECT   40   47   39   41                                                  
CONECT   41   48   40   42                                                  
CONECT   42   43   44   41                                                  
CONECT   43   42   38   49                                                  
CONECT   44   42                                                            
CONECT   45   39   46                                                       
CONECT   46   45                                                            
CONECT   47   40                                                            
CONECT   48   41                                                            
CONECT   49   43   37                                                       
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

View in JSmol

Synonyms

Value	Source
(2S,3R,4R,5S,6S)-2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-7-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl (2S)-2-methylbutanoic acid	Generator

Chemical Formula

C₃₂H₃₈O₁₇

Average Mass

694.6390 Da

Monoisotopic Mass

694.21090 Da

IUPAC Name

Traditional Name

(2S,3R,4R,5S,6S)-2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-7-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl (2S)-2-methylbutanoate

CAS Registry Number

Not Available

SMILES

CC[C@H](C)C(=O)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](OC2=CC(O)=C3C(OC(C4=CC(O)=C(O)C=C4)=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C3=O)=C2)[C@@H]1O

InChI Identifier

InChI=1S/C32H38O17/c1-4-11(2)30(43)48-28-21(37)12(3)44-32(26(28)42)45-14-8-17(36)20-18(9-14)46-27(13-5-6-15(34)16(35)7-13)29(23(20)39)49-31-25(41)24(40)22(38)19(10-33)47-31/h5-9,11-12,19,21-22,24-26,28,31-38,40-42H,4,10H2,1-3H3/t11-,12-,19+,21-,22+,24-,25+,26+,28+,31-,32-/m0/s1

InChI Key

ONNZFWMVOKSPIJ-XQVWFBJASA-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
Sinocrassula indica	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
Flavonoid-7-o-glycoside
Hydroxyflavonoid
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Phenolic glycoside
O-glycosyl compound
Chromone
Glycosyl compound
1-benzopyran
Benzopyran
Catechol
Pyranone
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Monosaccharide
Pyran
Oxane
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Carboxylic acid ester
Polyol
Acetal
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic oxide
Primary 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	1.22	ALOGPS
logP	0.76	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	7.08	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	271.59 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	162.83 m³·mol⁻¹	ChemAxon
Polarizability	67.97 Å³	ChemAxon
Number of Rings	5	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Sinocrassoside B3 (NP0072317)

MOL for NP0072317 ((-)-Sinocrassoside B3)

3D MOL for NP0072317 ((-)-Sinocrassoside B3)

3D SDF for NP0072317 ((-)-Sinocrassoside B3)

3D-SDF for NP0072317 ((-)-Sinocrassoside B3)

PDB for NP0072317 ((-)-Sinocrassoside B3)

3D PDB for NP0072317 ((-)-Sinocrassoside B3)

SMILES for NP0072317 ((-)-Sinocrassoside B3)

INCHI for NP0072317 ((-)-Sinocrassoside B3)

Structure for NP0072317 ((-)-Sinocrassoside B3)

3D Structure for NP0072317 ((-)-Sinocrassoside B3)