NP-MRD: Showing NP-Card for prolinalin B (NP0031973)

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Record Information

Version

2.0

Created at

2021-06-19 22:54:22 UTC

Updated at

2021-06-30 00:00:53 UTC

NP-MRD ID

NP0031973

Secondary Accession Numbers

None

Natural Product Identification

Common Name

prolinalin B

Provided By

JEOL Database JEOL Logo

Description

Prolinalin B belongs to the class of organic compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position. prolinalin B is found in Bombyx mori. prolinalin B was first documented in 2006 (PMID: 16430932). Based on a literature review very few articles have been published on Prolinalin B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100543D          

 47 50  0  0  0  0            999 V2000
   -6.1473   -5.2464   -1.8125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6188   -4.4884   -0.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9520   -4.2897   -0.9269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8629   -3.7621    0.1282 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3021   -2.3220    0.3358 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0588   -1.5963    0.8413 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9233   -2.6195    0.7562 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6071   -1.9877    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1768   -1.8772   -0.9745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9074   -2.3768   -2.0177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9800   -1.2471   -1.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1772   -0.7052   -0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9874   -0.1002   -0.7143 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8228    0.4498    0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0346    1.0718   -0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3149    0.8220    0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4575    1.4002   -0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3191    2.2270   -1.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3946    2.8220   -2.0661 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0596    2.4729   -2.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9325    3.2852   -3.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9215    1.9031   -1.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5516    0.4421    1.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3602    1.0085    2.5363 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2962   -0.1961    2.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0097   -0.2193    3.2213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771   -0.7896    1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7851   -1.4197    1.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2116   -1.4969    2.6540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4273   -3.6134   -0.2120 N   0  0  1  0  0  0  0  0  0  0  0  0
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    1.9530    2.1152   -1.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5447   -1.0610    3.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9553   -4.5103   -0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4  2  1  0  0  0  0
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 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 22 44  1  0  0  0  0
 21 43  1  0  0  0  0
 19 42  1  0  0  0  0
M  END

     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   -6.1473   -5.2464   -1.8125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6188   -4.4884   -0.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9520   -4.2897   -0.9269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8629   -3.7621    0.1282 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.1768   -1.8772   -0.9745 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0346    1.0718   -0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3149    0.8220    0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4575    1.4002   -0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3191    2.2270   -1.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3946    2.8220   -2.0661 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0596    2.4729   -2.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9325    3.2852   -3.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9215    1.9031   -1.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5516    0.4421    1.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3602    1.0085    2.5363 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0097   -0.2193    3.2213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771   -0.7896    1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7851   -1.4197    1.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1969   -1.2566    1.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202100543D          

 47 50  0  0  0  0            999 V2000
   -6.1473   -5.2464   -1.8125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6188   -4.4884   -0.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  1  0  0  0  0
  7 37  1  1  0  0  0
 30 47  1  0  0  0  0
  4 32  1  1  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  3 31  1  0  0  0  0
 11 39  1  0  0  0  0
 29 46  1  0  0  0  0
 10 38  1  0  0  0  0
 24 45  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 22 44  1  0  0  0  0
 21 43  1  0  0  0  0
 19 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0031973

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]1([H])N([H])[C@@]([H])(C2=C(O[H])C([H])=C3OC(=C(O[H])C(=O)C3=C2O[H])C2=C([H])C([H])=C(O[H])C(O[H])=C2[H])C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H17NO9/c22-10-4-1-7(5-11(10)23)19-18(27)17(26)15-13(30-19)6-12(24)14(16(15)25)8-2-3-9(21-8)20(28)29/h1,4-6,8-9,21-25,27H,2-3H2,(H,28,29)/t8-,9+/m1/s1

> <INCHI_KEY>
LVUZHQLPXAZQHE-BDAKNGLRSA-N

> <FORMULA>
C20H17NO9

> <MOLECULAR_WEIGHT>
415.354

> <EXACT_MASS>
415.090331131

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
41.182875623132645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5R)-5-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxo-4H-chromen-6-yl]pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
-0.6052081556079172

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.20983054560857

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6276011690489538

> <JCHEM_PKA_STRONGEST_BASIC>
11.795683883500592

> <JCHEM_POLAR_SURFACE_AREA>
176.78

> <JCHEM_REFRACTIVITY>
103.15129999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5R)-5-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-6-yl]pyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   -6.1473   -5.2464   -1.8125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6188   -4.4884   -0.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9520   -4.2897   -0.9269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8629   -3.7621    0.1282 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3021   -2.3220    0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0588   -1.5963    0.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9233   -2.6195    0.7562 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6071   -1.9877    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1768   -1.8772   -0.9745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9074   -2.3768   -2.0177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9800   -1.2471   -1.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1772   -0.7052   -0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9874   -0.1002   -0.7143 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8228    0.4498    0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0346    1.0718   -0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3149    0.8220    0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4575    1.4002   -0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3191    2.2270   -1.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3946    2.8220   -2.0661 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0596    2.4729   -2.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9325    3.2852   -3.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9215    1.9031   -1.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5516    0.4421    1.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3602    1.0085    2.5363 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2962   -0.1961    2.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0097   -0.2193    3.2213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771   -0.7896    1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7851   -1.4197    1.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2116   -1.4969    2.6540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4273   -3.6134   -0.2120 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2952   -4.8239   -1.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9678   -4.3439    1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6453   -1.8625   -0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1238   -2.2518    1.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1969   -1.2566    1.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8782   -0.7069    0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8129   -3.1360    1.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6430   -2.9021   -1.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6819   -1.1830   -2.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4320    0.1701    1.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4292    1.1913    0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1939    2.5627   -1.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    3.5605   -3.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9530    2.1152   -1.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8820    0.8784    3.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5447   -1.0610    3.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9553   -4.5103   -0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
 30  4  1  0
  2  1  2  0
  4  5  1  0
 12 13  1  0
 27 25  1  0
 25 23  1  0
 23 14  2  0
 14 13  1  0
  5  6  1  0
 14 15  1  0
  9  8  2  0
 25 26  2  0
  6  7  1  0
 28 29  1  0
  8 28  1  0
  9 10  1  0
 28 27  2  0
 23 24  1  0
 15 16  2  0
 12 11  2  0
 16 17  1  0
 11  9  1  0
 17 18  2  0
 12 27  1  0
 18 20  1  0
  4  2  1  0
 20 22  2  0
 22 15  1  0
  7 30  1  0
 20 21  1  0
  2  3  1  0
 18 19  1  0
  7  8  1  0
  7 37  1  1
 30 47  1  0
  4 32  1  1
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  3 31  1  0
 11 39  1  0
 29 46  1  0
 10 38  1  0
 24 45  1  0
 16 40  1  0
 17 41  1  0
 22 44  1  0
 21 43  1  0
 19 42  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  O   UNK     0      -6.147  -5.246  -1.813  0.00  0.00           O+0
HETATM    2  C   UNK     0      -6.619  -4.488  -0.979  0.00  0.00           C+0
HETATM    3  O   UNK     0      -7.952  -4.290  -0.927  0.00  0.00           O+0
HETATM    4  C   UNK     0      -5.863  -3.762   0.128  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.302  -2.322   0.336  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.059  -1.596   0.841  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.923  -2.619   0.756  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.607  -1.988   0.360  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.177  -1.877  -0.975  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.907  -2.377  -2.018  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.980  -1.247  -1.315  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.177  -0.705  -0.318  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.987  -0.100  -0.714  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.823   0.450   0.250  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.035   1.072  -0.325  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.315   0.822   0.204  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.457   1.400  -0.362  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.319   2.227  -1.468  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.395   2.822  -2.066  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.060   2.473  -2.006  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.933   3.285  -3.097  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.922   1.903  -1.450  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.552   0.442   1.568  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.360   1.008   2.536  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.296  -0.196   2.026  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.010  -0.219   3.221  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.577  -0.790   1.010  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.785  -1.420   1.350  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.212  -1.497   2.654  0.00  0.00           O+0
HETATM   30  N   UNK     0      -4.427  -3.613  -0.212  0.00  0.00           N+0
HETATM   31  H   UNK     0      -8.295  -4.824  -1.674  0.00  0.00           H+0
HETATM   32  H   UNK     0      -5.968  -4.344   1.052  0.00  0.00           H+0
HETATM   33  H   UNK     0      -6.645  -1.863  -0.600  0.00  0.00           H+0
HETATM   34  H   UNK     0      -7.124  -2.252   1.056  0.00  0.00           H+0
HETATM   35  H   UNK     0      -5.197  -1.257   1.874  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.878  -0.707   0.225  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.813  -3.136   1.719  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.643  -2.902  -1.627  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.682  -1.183  -2.359  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.432   0.170   1.068  0.00  0.00           H+0
HETATM   41  H   UNK     0       6.429   1.191   0.074  0.00  0.00           H+0
HETATM   42  H   UNK     0       7.194   2.563  -1.576  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.848   3.561  -3.305  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.953   2.115  -1.895  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.882   0.878   3.382  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.545  -1.061   3.231  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.955  -4.510  -0.071  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    4    3                                                  
CONECT    3    2   31                                                       
CONECT    4   30    5    2   32                                             
CONECT    5    4    6   33   34                                             
CONECT    6    5    7   35   36                                             
CONECT    7    6   30    8   37                                             
CONECT    8    9   28    7                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   38                                                       
CONECT   11   12    9   39                                                  
CONECT   12   13   11   27                                                  
CONECT   13   12   14                                                       
CONECT   14   23   13   15                                                  
CONECT   15   14   16   22                                                  
CONECT   16   15   17   40                                                  
CONECT   17   16   18   41                                                  
CONECT   18   17   20   19                                                  
CONECT   19   18   42                                                       
CONECT   20   18   22   21                                                  
CONECT   21   20   43                                                       
CONECT   22   20   15   44                                                  
CONECT   23   25   14   24                                                  
CONECT   24   23   45                                                       
CONECT   25   27   23   26                                                  
CONECT   26   25                                                            
CONECT   27   25   28   12                                                  
CONECT   28   29    8   27                                                  
CONECT   29   28   46                                                       
CONECT   30    4    7   47                                                  
CONECT   31    3                                                            
CONECT   32    4                                                            
CONECT   33    5                                                            
CONECT   34    5                                                            
CONECT   35    6                                                            
CONECT   36    6                                                            
CONECT   37    7                                                            
CONECT   38   10                                                            
CONECT   39   11                                                            
CONECT   40   16                                                            
CONECT   41   17                                                            
CONECT   42   19                                                            
CONECT   43   21                                                            
CONECT   44   22                                                            
CONECT   45   24                                                            
CONECT   46   29                                                            
CONECT   47   30                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

RDKit          3D

47 50  0  0  0  0  0  0  0  0999 V2000
   -6.1473   -5.2464   -1.8125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6188   -4.4884   -0.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9520   -4.2897   -0.9269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8629   -3.7621    0.1282 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3021   -2.3220    0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0588   -1.5963    0.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9233   -2.6195    0.7562 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6071   -1.9877    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1768   -1.8772   -0.9745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9074   -2.3768   -2.0177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9800   -1.2471   -1.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1772   -0.7052   -0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9874   -0.1002   -0.7143 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8228    0.4498    0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0346    1.0718   -0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3149    0.8220    0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4575    1.4002   -0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3191    2.2270   -1.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3946    2.8220   -2.0661 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0596    2.4729   -2.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9325    3.2852   -3.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9215    1.9031   -1.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5516    0.4421    1.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3602    1.0085    2.5363 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2962   -0.1961    2.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0097   -0.2193    3.2213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771   -0.7896    1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7851   -1.4197    1.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2116   -1.4969    2.6540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4273   -3.6134   -0.2120 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2952   -4.8239   -1.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9678   -4.3439    1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6453   -1.8625   -0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1238   -2.2518    1.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1969   -1.2566    1.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8782   -0.7069    0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8129   -3.1360    1.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6430   -2.9021   -1.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6819   -1.1830   -2.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4320    0.1701    1.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4292    1.1913    0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1939    2.5627   -1.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    3.5605   -3.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9530    2.1152   -1.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8820    0.8784    3.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5447   -1.0610    3.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9553   -4.5103   -0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
 30  4  1  0
  2  1  2  0
  4  5  1  0
 12 13  1  0
 27 25  1  0
 25 23  1  0
 23 14  2  0
 14 13  1  0
  5  6  1  0
 14 15  1  0
  9  8  2  0
 25 26  2  0
  6  7  1  0
 28 29  1  0
  8 28  1  0
  9 10  1  0
 28 27  2  0
 23 24  1  0
 15 16  2  0
 12 11  2  0
 16 17  1  0
 11  9  1  0
 17 18  2  0
 12 27  1  0
 18 20  1  0
  4  2  1  0
 20 22  2  0
 22 15  1  0
  7 30  1  0
 20 21  1  0
  2  3  1  0
 18 19  1  0
  7  8  1  0
  7 37  1  1
 30 47  1  0
  4 32  1  1
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  3 31  1  0
 11 39  1  0
 29 46  1  0
 10 38  1  0
 24 45  1  0
 16 40  1  0
 17 41  1  0
 22 44  1  0
 21 43  1  0
 19 42  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₁₇NO₉

Average Mass

415.3540 Da

Monoisotopic Mass

415.09033 Da

IUPAC Name

(2S,5R)-5-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxo-4H-chromen-6-yl]pyrrolidine-2-carboxylic acid

Traditional Name

(2S,5R)-5-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-6-yl]pyrrolidine-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@@]1([H])N([H])[C@@]([H])(C2=C(O[H])C([H])=C3OC(=C(O[H])C(=O)C3=C2O[H])C2=C([H])C([H])=C(O[H])C(O[H])=C2[H])C([H])([H])C1([H])[H]

InChI Identifier

InChI=1S/C20H17NO9/c22-10-4-1-7(5-11(10)23)19-18(27)17(26)15-13(30-19)6-12(24)14(16(15)25)8-2-3-9(21-8)20(28)29/h1,4-6,8-9,21-25,27H,2-3H2,(H,28,29)/t8-,9+/m1/s1

InChI Key

LVUZHQLPXAZQHE-BDAKNGLRSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Bombyx mori	JEOL database	Hirayama C., et al, Phytochemistry 67, 579 (2006)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

Flavonols

Alternative Parents

Substituents

3-hydroxyflavone
3'-hydroxyflavonoid
Hydroxyflavonoid
3-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Proline or derivatives
Chromone
2-phenylpyrrolidine
1-benzopyran
L-alpha-amino acid
Alpha-amino acid or derivatives
Alpha-amino acid
Benzopyran
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine carboxylic acid
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Phenol
Pyranone
Monocyclic benzene moiety
Pyran
Benzenoid
Vinylogous acid
Heteroaromatic compound
Pyrrole
Pyrrolidine
Amino acid
Amino acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Secondary amine
Polyol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Secondary aliphatic amine
Organic nitrogen compound
Organooxygen compound
Carbonyl group
Organic oxygen compound
Organic oxide
Organonitrogen compound
Amine
Hydrocarbon derivative
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	0.7	ALOGPS
logP	-0.61	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	0.63	ChemAxon
pKa (Strongest Basic)	11.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	176.78 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	103.15 m³·mol⁻¹	ChemAxon
Polarizability	41.18 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102176591

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hirayama C, Ono H, Tamura Y, Nakamura M: C-prolinylquercetins from the yellow cocoon shell of the silkworm, Bombyx mori. Phytochemistry. 2006 Mar;67(6):579-83. doi: 10.1016/j.phytochem.2005.11.030. Epub 2006 Jan 23. [PubMed:16430932 ]
Hirayama C., et al. (2006). Hirayama C., et al, Phytochemistry 67, 579 (2006). Phytochem..

Showing NP-Card for prolinalin B (NP0031973)

MOL for NP0031973 (prolinalin B)

3D MOL for NP0031973 (prolinalin B)

3D SDF for NP0031973 (prolinalin B)

3D-SDF for NP0031973 (prolinalin B)

PDB for NP0031973 (prolinalin B)

3D PDB for NP0031973 (prolinalin B)

SMILES for NP0031973 (prolinalin B)

INCHI for NP0031973 (prolinalin B)

Structure for NP0031973 (prolinalin B)

3D Structure for NP0031973 (prolinalin B)