NP-MRD: Showing NP-Card for Caloflavan B (NP0060726)

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Record Information

Version

2.0

Created at

2022-04-28 05:43:36 UTC

Updated at

2022-04-28 05:43:36 UTC

NP-MRD ID

NP0060726

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Caloflavan B

Description

(2S,3R)-6-[(S)-[(2S,3R,4R,5R)-4-(2,4-dihydroxybenzoyl)-2-(2,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)oxolan-3-yl](4-hydroxyphenyl)methyl]-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol belongs to the class of organic compounds known as 6-prenylated flavans. These are flavans that features a C5-isoprenoid substituent at the 6-position. Caloflavan B is found in Ochna calodendron. Based on a literature review very few articles have been published on (2S,3R)-6-[(S)-[(2S,3R,4R,5R)-4-(2,4-dihydroxybenzoyl)-2-(2,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)oxolan-3-yl](4-hydroxyphenyl)methyl]-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282207432D          

 58 65  0  0  1  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2549   -2.4346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0964   -2.9599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8414   -3.7445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -3.7445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7615   -2.9599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0231   -2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7768   -2.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6362   -3.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4208   -3.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0339   -3.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8624   -4.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0778   -4.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4647   -4.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2072   -4.3491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5315   -4.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2890   -4.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7739   -4.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4383   -5.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3822   -5.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8671   -5.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9232   -6.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8810   -2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4941   -3.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2787   -3.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4502   -2.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8372   -1.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0525   -1.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2349   -1.9402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3226   -4.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
  9 11  1  6  0  0  0
  8 12  1  1  0  0  0
 12 13  2  0  0  0  0
 13 14  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
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
  3 19  1  0  0  0  0
 20  2  1  1  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 31 35  1  0  0  0  0
 24 36  1  6  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
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 36 41  1  0  0  0  0
 39 42  1  0  0  0  0
 22 43  1  6  0  0  0
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 20 51  1  0  0  0  0
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 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 51 56  1  0  0  0  0
 54 57  1  0  0  0  0
  1 58  1  0  0  0  0
M  END

     RDKit          3D

 96103  0  0  0  0  0  0  0  0999 V2000
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   -2.5223    1.9578   -0.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7091    2.4114   -1.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7491    3.7224   -1.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8541    4.2547   -2.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9942    3.4969   -2.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1217    4.0084   -3.2072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0071    2.2319   -2.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8665    1.7063   -1.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0203    0.4229   -1.0335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0331    0.7881    0.0074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7156    0.3572    1.2378 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3850    1.0514    2.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1150    2.3711    2.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7999    2.9358    3.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4383    2.7146    6.2856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0231    0.8219    4.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3307    0.2749    3.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0914   -0.9594    1.3948 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4899   -3.4408   -1.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
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 49 48  1  0
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M  END


  Mrv1652304282207432D          

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   -5.2349   -1.9402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
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 33 34  1  0  0  0  0
 31 35  1  0  0  0  0
 24 36  1  6  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
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 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
 39 42  1  0  0  0  0
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 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
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 43 48  1  0  0  0  0
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 44 50  1  0  0  0  0
 20 51  1  0  0  0  0
 51 52  2  0  0  0  0
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 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 51 56  1  0  0  0  0
 54 57  1  0  0  0  0
  1 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0060726

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H]1CC2=C(O)C([C@@H]([C@H]3[C@H](O[C@H]([C@@H]3C(=O)C3=CC=C(O)C=C3O)C3=CC=C(O)C=C3)C3=C(O)C=C(O)C=C3)C3=CC=C(O)C=C3)=C(O)C=C2O[C@H]1C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C45H38O13/c46-24-7-1-21(2-8-24)37(38-34(53)20-36-31(42(38)56)19-35(54)43(57-36)22-3-9-25(47)10-4-22)39-40(41(55)29-15-13-27(49)17-32(29)51)44(23-5-11-26(48)12-6-23)58-45(39)30-16-14-28(50)18-33(30)52/h1-18,20,35,37,39-40,43-54,56H,19H2/t35-,37+,39-,40+,43+,44+,45-/m1/s1

> <INCHI_KEY>
KFLHWDGAXNVHCD-GKKZIXIISA-N

> <FORMULA>
C45H38O13

> <MOLECULAR_WEIGHT>
786.786

> <EXACT_MASS>
786.231241284

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
79.99630759283716

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R)-6-[(S)-[(2S,3R,4R,5R)-4-(2,4-dihydroxybenzoyl)-2-(2,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)oxolan-3-yl](4-hydroxyphenyl)methyl]-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <ALOGPS_LOGP>
4.71

> <JCHEM_LOGP>
7.5499214226666655

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.64110355726783

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.777724677494905

> <JCHEM_PKA_STRONGEST_BASIC>
-4.911615446773223

> <JCHEM_POLAR_SURFACE_AREA>
237.82999999999996

> <JCHEM_REFRACTIVITY>
210.67949999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R)-6-[(S)-[(2S,3R,4R,5R)-4-(2,4-dihydroxybenzoyl)-2-(2,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)oxolan-3-yl](4-hydroxyphenyl)methyl]-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-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  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.476  -4.545   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.913  -5.525   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.437  -6.990   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.897  -6.990   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.421  -5.525   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.043  -5.049   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.450  -4.423   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.188  -6.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.652  -5.604   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.797  -6.634   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.476  -8.141   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.012  -8.617   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.867  -7.586   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.387  -8.118   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       4.621  -9.171   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.992  -8.236   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.539  -8.075   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.445  -9.321   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.818 -10.727   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.713 -10.888   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.619  -9.643   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.723 -11.973   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -5.378  -5.049   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.522  -6.080   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -7.987  -5.604   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -8.307  -4.098   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -7.163  -3.067   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -5.698  -3.543   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -9.772  -3.622   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -6.202  -7.586   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -8.002   0.000   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    6   58                                                  
CONECT    2    1    3   20                                                  
CONECT    3    2    4   19                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    4                                                       
CONECT   11    9                                                            
CONECT   12    8   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   15                                                            
CONECT   19    3                                                            
CONECT   20    2   21   51                                                  
CONECT   21   20   22   25                                                  
CONECT   22   21   23   43                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   36                                                  
CONECT   25   24   21   26                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   35                                                  
CONECT   32   31   33                                                       
CONECT   33   32   28   34                                                  
CONECT   34   33                                                            
CONECT   35   31                                                            
CONECT   36   24   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40   36                                                       
CONECT   42   39                                                            
CONECT   43   22   44   48                                                  
CONECT   44   43   45   50                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   49                                                  
CONECT   47   46   48                                                       
CONECT   48   47   43                                                       
CONECT   49   46                                                            
CONECT   50   44                                                            
CONECT   51   20   52   56                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   57                                                  
CONECT   55   54   56                                                       
CONECT   56   55   51                                                       
CONECT   57   54                                                            
CONECT   58    1                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  130    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₃₈O₁₃

Average Mass

786.7860 Da

Monoisotopic Mass

786.23124 Da

IUPAC Name

(2S,3R)-6-[(S)-[(2S,3R,4R,5R)-4-(2,4-dihydroxybenzoyl)-2-(2,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)oxolan-3-yl](4-hydroxyphenyl)methyl]-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

Traditional Name

(2S,3R)-6-[(S)-[(2S,3R,4R,5R)-4-(2,4-dihydroxybenzoyl)-2-(2,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)oxolan-3-yl](4-hydroxyphenyl)methyl]-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

CAS Registry Number

Not Available

SMILES

O[C@@H]1CC2=C(O)C([C@@H]([C@H]3[C@H](O[C@H]([C@@H]3C(=O)C3=CC=C(O)C=C3O)C3=CC=C(O)C=C3)C3=C(O)C=C(O)C=C3)C3=CC=C(O)C=C3)=C(O)C=C2O[C@H]1C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C45H38O13/c46-24-7-1-21(2-8-24)37(38-34(53)20-36-31(42(38)56)19-35(54)43(57-36)22-3-9-25(47)10-4-22)39-40(41(55)29-15-13-27(49)17-32(29)51)44(23-5-11-26(48)12-6-23)58-45(39)30-16-14-28(50)18-33(30)52/h1-18,20,35,37,39-40,43-54,56H,19H2/t35-,37+,39-,40+,43+,44+,45-/m1/s1

InChI Key

KFLHWDGAXNVHCD-GKKZIXIISA-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
Ochna calodendron	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6-prenylated flavans. These are flavans that features a C5-isoprenoid substituent at the 6-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

6-prenylated flavans

Alternative Parents

Substituents

6-prenylated flavan
Linear 1,7-diphenylheptane skeleton
Tetrahydrofuran lignan
Furanoid lignan
7,7p-epoxylignan
7,9p-epoxylignan
9,9p-epoxylignan
Dibenzylbutane lignan skeleton
Flavan-3-ol
3-hydroxyflavonoid
4'-hydroxyflavonoid
Hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Alkyl-phenylketone
Benzopyran
Chromane
1-benzopyran
Phenylketone
Resorcinol
Benzoyl
Aryl alkyl ketone
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Tetrahydrofuran
Vinylogous acid
Secondary alcohol
Ketone
Polyol
Organoheterocyclic compound
Oxacycle
Dialkyl ether
Ether
Organic oxide
Organooxygen compound
Organic oxygen compound
Alcohol
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	4.71	ALOGPS
logP	7.55	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	7.78	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	237.83 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	210.68 m³·mol⁻¹	ChemAxon
Polarizability	80 Å³	ChemAxon
Number of Rings	8	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

162979008

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Caloflavan B (NP0060726)

MOL for NP0060726 (Caloflavan B)

3D MOL for NP0060726 (Caloflavan B)

3D SDF for NP0060726 (Caloflavan B)

3D-SDF for NP0060726 (Caloflavan B)

PDB for NP0060726 (Caloflavan B)

3D PDB for NP0060726 (Caloflavan B)

SMILES for NP0060726 (Caloflavan B)

INCHI for NP0060726 (Caloflavan B)

Structure for NP0060726 (Caloflavan B)

3D Structure for NP0060726 (Caloflavan B)