NP-MRD: Showing NP-Card for Scorzocreticoside I (NP0026014)

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Record Information

Version

2.0

Created at

2021-06-19 17:59:01 UTC

Updated at

2021-06-29 23:51:17 UTC

NP-MRD ID

NP0026014

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Scorzocreticoside I

Provided By

JEOL Database JEOL Logo

Description

Scorzocreticoside I is found in Scorzonera cretica and Scorzpnera cretica. Scorzocreticoside I was first documented in 2001 (Paraschos, S., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119593D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306192119593D          

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    3.5469   -0.1017    1.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2192    1.0878    3.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1616   -0.3316    3.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4455    2.5992    2.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5055    3.6880   -0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1483    1.7951   -1.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1280   -0.7860   -1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8414   -0.1516   -2.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4976    0.6736   -5.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8023    0.6107   -5.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2979    2.0196   -3.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6039   -1.8614   -5.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6081   -2.9889   -4.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5975   -2.7531   -2.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4110   -4.6143   -2.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6927   -2.5874   -3.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3488   -3.0716   -1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5702   -2.8701    3.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0122   -3.6280    5.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 27  2  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 16 15  1  0  0  0  0
 25 26  1  0  0  0  0
  9  8  1  0  0  0  0
 27 28  1  0  0  0  0
 28 30  1  0  0  0  0
 30  7  1  0  0  0  0
  7  8  1  0  0  0  0
 23 24  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
 19 20  1  0  0  0  0
  5  4  1  0  0  0  0
 21 23  1  0  0  0  0
  4  3  2  0  0  0  0
 23 25  1  0  0  0  0
  3 32  1  0  0  0  0
 11 13  1  0  0  0  0
 32 31  2  0  0  0  0
 31  6  1  0  0  0  0
 25 16  1  0  0  0  0
  3  2  1  0  0  0  0
 13 14  2  0  0  0  0
 11 12  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 28 29  2  0  0  0  0
 16 17  1  0  0  0  0
  2  1  1  0  0  0  0
 21 22  1  0  0  0  0
 18 19  1  0  0  0  0
 22 50  1  0  0  0  0
 21 49  1  6  0  0  0
 16 44  1  1  0  0  0
 19 46  1  0  0  0  0
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 18 45  1  1  0  0  0
 25 53  1  6  0  0  0
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 23 51  1  1  0  0  0
 24 52  1  0  0  0  0
 20 48  1  0  0  0  0
 13 43  1  0  0  0  0
 10 41  1  0  0  0  0
  7 38  1  6  0  0  0
  8 39  1  0  0  0  0
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  5 37  1  0  0  0  0
  4 36  1  0  0  0  0
 32 56  1  0  0  0  0
 31 55  1  0  0  0  0
 12 42  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0026014

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C(C(=O)O[C@]([H])(C3=C([H])C([H])=C(OC([H])([H])[H])C([H])=C3[H])C2([H])[H])C(O[C@@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H24O10/c1-29-13-4-2-10(3-5-13)14-7-11-6-12(24)8-15(17(11)21(28)30-14)31-22-20(27)19(26)18(25)16(9-23)32-22/h2-6,8,14,16,18-20,22-27H,7,9H2,1H3/t14-,16-,18-,19+,20-,22-/m0/s1

> <INCHI_KEY>
CQQWKLDNRLSJJV-INNMRYKASA-N

> <FORMULA>
C22H24O10

> <MOLECULAR_WEIGHT>
448.424

> <EXACT_MASS>
448.136946973

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
46.062596238533075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-6-hydroxy-3-(4-methoxyphenyl)-8-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-1H-2-benzopyran-1-one

> <ALOGPS_LOGP>
0.36

> <JCHEM_LOGP>
0.5679814713333338

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.200175132521679

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.423861379152502

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923463070704

> <JCHEM_POLAR_SURFACE_AREA>
155.14

> <JCHEM_REFRACTIVITY>
108.24510000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-6-hydroxy-3-(4-methoxyphenyl)-8-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2-benzopyran-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 56 59  0  0  0  0  0  0  0  0999 V2000
    7.3730   -1.9293    6.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1569   -2.5767    6.4824 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7956   -0.9076    4.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8022    0.2238    2.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9951    3.5436    0.5255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846    1.4650   -0.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055    0.1953   -0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0892   -0.6246   -1.6875 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8090   -0.0551   -3.1626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1440   -0.3106   -3.6385 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4562    0.7315   -4.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2206    2.0412   -4.1904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2559   -1.7351   -4.1891 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5898   -2.0215   -4.6103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8453   -2.7319   -3.1062 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8447   -4.0554   -3.6658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4682   -2.3968   -2.5343 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2266   -3.3081   -1.4515 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7867   -0.2076    0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3806   -1.5758    0.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9702   -2.4951   -0.1322 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3655   -1.7742    1.4805 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4699   -2.3044    4.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867   -2.7382    5.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0859   -1.9487    6.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1901   -0.9049    7.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8178   -2.4825    7.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6909   -0.3365    4.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    0.4226    3.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5469   -0.1017    1.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2192    1.0878    3.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1616   -0.3316    3.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4455    2.5992    2.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5055    3.6880   -0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1483    1.7951   -1.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1280   -0.7860   -1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8414   -0.1516   -2.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4976    0.6736   -5.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8023    0.6107   -5.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2979    2.0196   -3.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6039   -1.8614   -5.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6081   -2.9889   -4.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5975   -2.7531   -2.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4110   -4.6143   -2.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6927   -2.5874   -3.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3488   -3.0716   -1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5702   -2.8701    3.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0122   -3.6280    5.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0
 10 11  2  0
  9 27  2  0
 17 18  1  0
 18 21  1  0
 16 15  1  0
 25 26  1  0
  9  8  1  0
 27 28  1  0
 28 30  1  0
 30  7  1  0
  7  8  1  0
 23 24  1  0
  7  6  1  0
  6  5  2  0
 19 20  1  0
  5  4  1  0
 21 23  1  0
  4  3  2  0
 23 25  1  0
  3 32  1  0
 11 13  1  0
 32 31  2  0
 31  6  1  0
 25 16  1  0
  3  2  1  0
 13 14  2  0
 11 12  1  0
 14 15  1  0
 14 27  1  0
 28 29  2  0
 16 17  1  0
  2  1  1  0
 21 22  1  0
 18 19  1  0
 22 50  1  0
 21 49  1  6
 16 44  1  1
 19 46  1  0
 19 47  1  0
 18 45  1  1
 25 53  1  6
 26 54  1  0
 23 51  1  1
 24 52  1  0
 20 48  1  0
 13 43  1  0
 10 41  1  0
  7 38  1  6
  8 39  1  0
  8 40  1  0
  5 37  1  0
  4 36  1  0
 32 56  1  0
 31 55  1  0
 12 42  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       7.373  -1.929   6.834  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.157  -2.577   6.482  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.452  -2.046   5.438  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.796  -0.908   4.709  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.979  -0.470   3.659  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.809  -1.165   3.319  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.923  -0.655   2.199  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.802   0.224   2.751  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.961   0.666   1.589  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.336   1.918   1.586  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.425   2.306   0.489  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.995   3.544   0.526  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.585   1.465  -0.607  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.006   0.195  -0.594  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.089  -0.625  -1.688  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.439  -0.922  -2.083  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.809  -0.055  -3.163  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.144  -0.311  -3.639  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.456   0.732  -4.717  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.221   2.041  -4.190  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.256  -1.735  -4.189  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.590  -2.022  -4.610  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.845  -2.732  -3.106  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.845  -4.055  -3.666  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.468  -2.397  -2.534  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.227  -3.308  -1.452  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.787  -0.208   0.502  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.381  -1.576   0.566  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.970  -2.495  -0.132  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.365  -1.774   1.480  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.470  -2.304   4.060  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.287  -2.738   5.107  0.00  0.00           C+0
HETATM   33  H   UNK     0       8.086  -1.949   6.003  0.00  0.00           H+0
HETATM   34  H   UNK     0       7.190  -0.905   7.175  0.00  0.00           H+0
HETATM   35  H   UNK     0       7.818  -2.482   7.667  0.00  0.00           H+0
HETATM   36  H   UNK     0       6.691  -0.337   4.931  0.00  0.00           H+0
HETATM   37  H   UNK     0       5.270   0.423   3.108  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.547  -0.102   1.483  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.219   1.088   3.282  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.162  -0.332   3.447  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.446   2.599   2.427  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.506   3.688  -0.290  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.148   1.795  -1.473  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.128  -0.786  -1.236  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.841  -0.152  -2.805  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.498   0.674  -5.047  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.802   0.611  -5.588  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.298   2.020  -3.874  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.604  -1.861  -5.063  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.608  -2.989  -4.765  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.598  -2.753  -2.307  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.411  -4.614  -2.987  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.693  -2.587  -3.286  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.349  -3.072  -1.065  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.570  -2.870   3.825  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.012  -3.628   5.669  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    3    1                                                       
CONECT    3    4   32    2                                                  
CONECT    4    5    3   36                                                  
CONECT    5    6    4   37                                                  
CONECT    6    7    5   31                                                  
CONECT    7   30    8    6   38                                             
CONECT    8    9    7   39   40                                             
CONECT    9   10   27    8                                                  
CONECT   10    9   11   41                                                  
CONECT   11   10   13   12                                                  
CONECT   12   11   42                                                       
CONECT   13   11   14   43                                                  
CONECT   14   13   15   27                                                  
CONECT   15   16   14                                                       
CONECT   16   15   25   17   44                                             
CONECT   17   18   16                                                       
CONECT   18   17   21   19   45                                             
CONECT   19   20   18   46   47                                             
CONECT   20   19   48                                                       
CONECT   21   18   23   22   49                                             
CONECT   22   21   50                                                       
CONECT   23   24   21   25   51                                             
CONECT   24   23   52                                                       
CONECT   25   26   23   16   53                                             
CONECT   26   25   54                                                       
CONECT   27    9   28   14                                                  
CONECT   28   27   30   29                                                  
CONECT   29   28                                                            
CONECT   30   28    7                                                       
CONECT   31   32    6   55                                                  
CONECT   32    3   31   56                                                  
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    4                                                            
CONECT   37    5                                                            
CONECT   38    7                                                            
CONECT   39    8                                                            
CONECT   40    8                                                            
CONECT   41   10                                                            
CONECT   42   12                                                            
CONECT   43   13                                                            
CONECT   44   16                                                            
CONECT   45   18                                                            
CONECT   46   19                                                            
CONECT   47   19                                                            
CONECT   48   20                                                            
CONECT   49   21                                                            
CONECT   50   22                                                            
CONECT   51   23                                                            
CONECT   52   24                                                            
CONECT   53   25                                                            
CONECT   54   26                                                            
CONECT   55   31                                                            
CONECT   56   32                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  118    0
END

RDKit          3D

56 59  0  0  0  0  0  0  0  0999 V2000
    7.3730   -1.9293    6.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1569   -2.5767    6.4824 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4524   -2.0455    5.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7956   -0.9076    4.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9791   -0.4696    3.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8091   -1.1648    3.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9234   -0.6546    2.1992 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8022    0.2238    2.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9612    0.6662    1.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3358    1.9179    1.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4249    2.3063    0.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0055    0.1953   -0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2206    2.0412   -4.1904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2559   -1.7351   -4.1891 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5898   -2.0215   -4.6103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8453   -2.7319   -3.1062 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8447   -4.0554   -3.6658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4682   -2.3968   -2.5343 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2266   -3.3081   -1.4515 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7867   -0.2076    0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3806   -1.5758    0.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9702   -2.4951   -0.1322 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3655   -1.7742    1.4805 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4699   -2.3044    4.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867   -2.7382    5.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0859   -1.9487    6.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1901   -0.9049    7.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8178   -2.4825    7.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6909   -0.3365    4.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    0.4226    3.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5469   -0.1017    1.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2192    1.0878    3.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1616   -0.3316    3.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4455    2.5992    2.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5055    3.6880   -0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1483    1.7951   -1.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1280   -0.7860   -1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8414   -0.1516   -2.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4976    0.6736   -5.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8023    0.6107   -5.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2979    2.0196   -3.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6039   -1.8614   -5.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6081   -2.9889   -4.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5975   -2.7531   -2.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4110   -4.6143   -2.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6927   -2.5874   -3.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3488   -3.0716   -1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5702   -2.8701    3.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0122   -3.6280    5.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0
 10 11  2  0
  9 27  2  0
 17 18  1  0
 18 21  1  0
 16 15  1  0
 25 26  1  0
  9  8  1  0
 27 28  1  0
 28 30  1  0
 30  7  1  0
  7  8  1  0
 23 24  1  0
  7  6  1  0
  6  5  2  0
 19 20  1  0
  5  4  1  0
 21 23  1  0
  4  3  2  0
 23 25  1  0
  3 32  1  0
 11 13  1  0
 32 31  2  0
 31  6  1  0
 25 16  1  0
  3  2  1  0
 13 14  2  0
 11 12  1  0
 14 15  1  0
 14 27  1  0
 28 29  2  0
 16 17  1  0
  2  1  1  0
 21 22  1  0
 18 19  1  0
 22 50  1  0
 21 49  1  6
 16 44  1  1
 19 46  1  0
 19 47  1  0
 18 45  1  1
 25 53  1  6
 26 54  1  0
 23 51  1  1
 24 52  1  0
 20 48  1  0
 13 43  1  0
 10 41  1  0
  7 38  1  6
  8 39  1  0
  8 40  1  0
  5 37  1  0
  4 36  1  0
 32 56  1  0
 31 55  1  0
 12 42  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₄O₁₀

Average Mass

448.4240 Da

Monoisotopic Mass

448.13695 Da

IUPAC Name

(3S)-6-hydroxy-3-(4-methoxyphenyl)-8-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-1H-2-benzopyran-1-one

Traditional Name

(3S)-6-hydroxy-3-(4-methoxyphenyl)-8-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2-benzopyran-1-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C2=C(C(=O)O[C@]([H])(C3=C([H])C([H])=C(OC([H])([H])[H])C([H])=C3[H])C2([H])[H])C(O[C@@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])=C1[H]

InChI Identifier

InChI=1S/C22H24O10/c1-29-13-4-2-10(3-5-13)14-7-11-6-12(24)8-15(17(11)21(28)30-14)31-22-20(27)19(26)18(25)16(9-23)32-22/h2-6,8,14,16,18-20,22-27H,7,9H2,1H3/t14-,16-,18-,19+,20-,22-/m0/s1

InChI Key

CQQWKLDNRLSJJV-INNMRYKASA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Scorzonera cretica	Plant	KNApSAcK
Scorzpnera cretica	JEOL database	Paraschos, S., et al, J. Nat. Prod. 64, 1585 (2001)
Tragopogon porrifolius	FooDB	PHYTOHUB

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.36	ALOGPS
logP	0.57	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	8.42	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	155.14 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	108.25 m³·mol⁻¹	ChemAxon
Polarizability	46.06 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Paraschos, S., et al. (2001). Paraschos, S., et al, J. Nat. Prod. 64, 1585 (2001). J. Nat. Prod..

Showing NP-Card for Scorzocreticoside I (NP0026014)

MOL for NP0026014 (Scorzocreticoside I)

3D MOL for NP0026014 (Scorzocreticoside I)

3D SDF for NP0026014 (Scorzocreticoside I)

3D-SDF for NP0026014 (Scorzocreticoside I)

PDB for NP0026014 (Scorzocreticoside I)

3D PDB for NP0026014 (Scorzocreticoside I)

SMILES for NP0026014 (Scorzocreticoside I)

INCHI for NP0026014 (Scorzocreticoside I)

Structure for NP0026014 (Scorzocreticoside I)

3D Structure for NP0026014 (Scorzocreticoside I)