NP-MRD: Showing NP-Card for (2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan (NP0334984)

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Record Information

Version

2.0

Created at

2024-09-10 23:21:57 UTC

Updated at

2024-09-10 23:21:57 UTC

NP-MRD ID

NP0334984

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan

Description

(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. Based on a literature review very few articles have been published on (2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262301542D          

 41 47  0  0  0  0            999 V2000
   -2.0855    1.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7458    1.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6474    0.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8889    0.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8066   -0.7801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1331   -2.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5374   -3.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3623   -3.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7666   -4.1498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7830   -2.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3788   -2.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5538   -1.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1496   -1.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3281   -1.6016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595   -0.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4340    0.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3599    1.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113    1.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5372    2.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7886    2.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891    3.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2118    2.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1377    3.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8122    4.0781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5043    1.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2458   -0.7801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9850   -0.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4104    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2287    0.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3270    1.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6668    1.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822   -1.3269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8336   -0.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1590   -1.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4104   -1.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3363   -0.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0109    0.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    1.0098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0341    3.8215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0345    1.6131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 31  2  0  0  0  0
  2  3  2  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 30  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
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 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
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 16 17  1  0  0  0  0
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 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 39  1  0  0  0  0
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 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
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 21 40  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 37  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END


  Mrv2104 05262301542D          

 41 47  0  0  0  0            999 V2000
   -2.0855    1.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7458    1.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6474    0.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8889    0.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8066   -0.7801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1331   -2.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5374   -3.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3623   -3.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7666   -4.1498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7830   -2.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3788   -2.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5538   -1.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1496   -1.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3281   -1.6016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595   -0.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4340    0.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3599    1.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113    1.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5372    2.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7886    2.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891    3.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2118    2.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1377    3.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8122    4.0781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5043    1.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2458   -0.7801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9850   -0.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4104    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2287    0.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3270    1.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6668    1.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822   -1.3269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8336   -0.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1590   -1.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4104   -1.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3363   -0.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0109    0.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    1.0098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0341    3.8215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0345    1.6131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 31  2  0  0  0  0
  2  3  2  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 30  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 38  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 40  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 37  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334984

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1CC2=C(OC1C1=CC(O)=CC(O)=C1)C1=C(OC3(OC4=C(C1C3O)C(O)=CC(O)=C4)C1=CC=C(O)C=C1)C=C2O

> <INCHI_IDENTIFIER>
InChI=1/C30H24O11/c31-14-3-1-13(2-4-14)30-29(38)26(24-20(36)8-17(34)9-22(24)40-30)25-23(41-30)11-19(35)18-10-21(37)27(39-28(18)25)12-5-15(32)7-16(33)6-12/h1-9,11,21,26-27,29,31-38H,10H2

> <INCHI_KEY>
FCJSPNBYCRWDHZ-UHFFFAOYNA-N

> <FORMULA>
C30H24O11

> <MOLECULAR_WEIGHT>
560.511

> <EXACT_MASS>
560.131861593

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
55.6137744473581

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(3,5-dihydroxyphenyl)-13-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol

> <JCHEM_LOGP>
3.8940974183333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.146725673009716

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.701489346631197

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3071306673030274

> <JCHEM_POLAR_SURFACE_AREA>
189.52999999999997

> <JCHEM_REFRACTIVITY>
142.21540000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-(3,5-dihydroxyphenyl)-13-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -3.893   3.135   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.125   2.212   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.942   0.683   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.526   0.077   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.372  -1.456   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.115  -5.044   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.870  -6.386   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.410  -6.404   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.164  -7.746   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -5.195  -5.079   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.440  -3.737   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.900  -3.719   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.146  -2.376   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.612  -2.990   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.284  -0.296   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.543   0.591   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.405   2.124   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.008   2.772   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.869   4.305   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.472   4.953   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334   6.486   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.593   7.373   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.129   5.192   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.990   6.726   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.249   7.612   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -6.541   2.818   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -0.459  -1.456   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.839  -0.843   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.766   0.385   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.294   1.001   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.477   2.530   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.245   3.453   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.820  -2.477   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.423  -1.830   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.163  -2.716   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.766  -2.069   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.628  -0.535   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.887   0.351   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.749   1.885   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -0.064   7.133   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       5.664   3.011   0.000  0.00  0.00           O+0
CONECT    1    2   31                                                       
CONECT    2    1    3   26                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   30                                                  
CONECT    5    4   13                                                       
CONECT    6    7   12                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12    6   11   13                                                  
CONECT   13    5   12   14   28                                             
CONECT   14   13   36                                                       
CONECT   15   16   34   38                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   41                                                  
CONECT   18   17   19   39                                                  
CONECT   19   18   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   40                                                  
CONECT   22   21   24                                                       
CONECT   23   19   24                                                       
CONECT   24   22   23   25                                                  
CONECT   25   24                                                            
CONECT   26    2                                                            
CONECT   27   28                                                            
CONECT   28   13   27   29                                                  
CONECT   29   28   30   37                                                  
CONECT   30    4   29   31                                                  
CONECT   31    1   30   32                                                  
CONECT   32   31                                                            
CONECT   33   34                                                            
CONECT   34   15   33   35                                                  
CONECT   35   34   36                                                       
CONECT   36   14   35   37                                                  
CONECT   37   29   36   38                                                  
CONECT   38   15   37   39                                                  
CONECT   39   18   38                                                       
CONECT   40   21                                                            
CONECT   41   17                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   94    0
END

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Synonyms

Not Available

Chemical Formula

C₃₀H₂₄O₁₁

Average Mass

560.5110 Da

Monoisotopic Mass

560.13186 Da

IUPAC Name

5-(3,5-dihydroxyphenyl)-13-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol

Traditional Name

5-(3,5-dihydroxyphenyl)-13-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol

CAS Registry Number

Not Available

SMILES

OC1CC2=C(OC1C1=CC(O)=CC(O)=C1)C1=C(OC3(OC4=C(C1C3O)C(O)=CC(O)=C4)C1=CC=C(O)C=C1)C=C2O

InChI Identifier

InChI=1/C30H24O11/c31-14-3-1-13(2-4-14)30-29(38)26(24-20(36)8-17(34)9-22(24)40-30)25-23(41-30)11-19(35)18-10-21(37)27(39-28(18)25)12-5-15(32)7-16(33)6-12/h1-9,11,21,26-27,29,31-38H,10H2

InChI Key

FCJSPNBYCRWDHZ-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Biflavonoids and polyflavonoids

Direct Parent

Biflavonoids and polyflavonoids

Alternative Parents

Substituents

A-type proanthocyanidin
Bi- and polyflavonoid skeleton
Pyranoflavonoid
Flavan-3-ol
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
3-hydroxyflavonoid
3'-hydroxyflavonoid
Flavan
Pyranochromene
1-benzopyran
Chromane
Benzopyran
Resorcinol
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Ketal
Monocyclic benzene moiety
Benzenoid
Secondary alcohol
Ether
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Organic oxygen compound
Alcohol
Organooxygen compound
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	3.89	ChemAxon
pKa (Strongest Acidic)	8.7	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	189.53 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	142.22 m³·mol⁻¹	ChemAxon
Polarizability	55.61 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan (NP0334984)

MOL for NP0334984 ((2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan)

3D MOL for NP0334984 ((2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan)

3D SDF for NP0334984 ((2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan)

3D-SDF for NP0334984 ((2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan)

PDB for NP0334984 ((2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan)

3D PDB for NP0334984 ((2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan)

SMILES for NP0334984 ((2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan)

INCHI for NP0334984 ((2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan)

Structure for NP0334984 ((2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan)

3D Structure for NP0334984 ((2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan)