NP-MRD: Showing NP-Card for Blestrin D (NP0073380)

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Record Information

Version

2.0

Created at

2022-04-28 18:38:28 UTC

Updated at

2022-04-28 18:38:28 UTC

NP-MRD ID

NP0073380

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Blestrin D

Description

1-[(7-Hydroxy-5-methoxy-9,10-dihydrophenanthren-2-yl)oxy]-4-methoxyphenanthrene-2,7-diol belongs to the class of organic compounds known as phenanthrols. Phenanthrols are compounds containing a phenanthrene (or its hydrogenated derivative) to which a hydroxyl group is attached. Blestrin D is found in Bletilla striata . Based on a literature review very few articles have been published on 1-[(7-hydroxy-5-methoxy-9,10-dihydrophenanthren-2-yl)oxy]-4-methoxyphenanthrene-2,7-diol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282220382D          

 36 41  0  0  0  0            999 V2000
    8.5520    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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  7 14  2  0  0  0  0
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  2 36  1  0  0  0  0
M  END

     RDKit          3D

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   -3.1162   -0.5239    0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8801    0.0276    1.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6347   -0.1039    2.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5991   -0.7767    1.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595   -0.8831    2.0469 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7117   -0.0459    1.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8030    1.2435    2.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8425    1.7699    3.0556 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8463    2.0682    1.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495    1.6069    1.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    2.4880    0.7138 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9155    3.7867    1.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7878    0.3327    0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112   -0.5030    0.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6763   -1.7878    0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6481   -2.2834   -0.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7006   -1.4799   -0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6939   -1.9517   -1.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7686   -1.1928   -2.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7623   -1.7104   -2.8900 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3431   -1.8625   -1.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4536   -1.3865   -2.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2253    0.5167    2.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1593    1.6598    3.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9070    2.1221    1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5076    0.7761    0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2655   -0.3841   -3.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9948   -1.0851   -3.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6073    0.5495    2.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4103    0.3012    3.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8639    2.6876    3.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8779    3.0648    2.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7787    4.3285    0.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0130    4.3884    1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1828    3.7113    2.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8672   -2.4494    0.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402   -3.2893   -0.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6337   -2.9779   -2.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5584   -2.1721   -2.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
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 16 17  1  0
 13 12  1  0
 12 11  2  0
  9  3  1  0
 11 10  1  0
 36  8  1  0
 16 15  2  0
 22 23  1  0
 32 26  1  0
  1 37  1  0
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 35 57  1  0
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 36 59  1  0
 36 60  1  0
 33 56  1  0
 24 50  1  0
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 27 52  1  0
 29 53  1  0
 30 54  1  0
 31 55  1  0
 21 47  1  0
 21 48  1  0
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 18 46  1  0
 17 45  1  0
 12 44  1  0
 11 43  1  0
M  END


  Mrv1652304282220382D          

 36 41  0  0  0  0            999 V2000
    8.5520    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895    1.8414    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
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 30 35  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0073380

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(O)=CC2=C1C1=C(CC2)C=C(OC2=C3C=CC4=CC(O)=CC=C4C3=C(OC)C=C2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H24O6/c1-34-26-14-20(32)12-18-4-3-17-13-21(7-10-22(17)28(18)26)36-30-24-8-5-16-11-19(31)6-9-23(16)29(24)27(35-2)15-25(30)33/h5-15,31-33H,3-4H2,1-2H3

> <INCHI_KEY>
FDWCJAPUGMZZCS-UHFFFAOYSA-N

> <FORMULA>
C30H24O6

> <MOLECULAR_WEIGHT>
480.516

> <EXACT_MASS>
480.157288493

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
51.619417857954886

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(7-hydroxy-5-methoxy-9,10-dihydrophenanthren-2-yl)oxy]-4-methoxyphenanthrene-2,7-diol

> <ALOGPS_LOGP>
5.88

> <JCHEM_LOGP>
6.436790254

> <ALOGPS_LOGS>
-5.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.424553345355509

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.140898176475735

> <JCHEM_PKA_STRONGEST_BASIC>
-3.674828618154525

> <JCHEM_POLAR_SURFACE_AREA>
88.38000000000001

> <JCHEM_REFRACTIVITY>
137.48470000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.85e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(7-hydroxy-5-methoxy-9,10-dihydrophenanthren-2-yl)oxy]-4-methoxyphenanthrene-2,7-diol

> <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      15.964   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.734   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.964   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.424   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.654   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.424   4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.114   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.654   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.804   4.771   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.344   4.771   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      12.114   6.105   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      13.654   6.105   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.494   3.437   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       9.034   0.770   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.414  -1.897   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.874   3.437   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.746   0.770   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      18.274   3.437   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   36                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   14                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11    8   12   18                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13    7   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   12                                                            
CONECT   18   11   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   28                                                  
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   22   26   32                                                  
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27   21                                                       
CONECT   29   26   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   25   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   30                                                            
CONECT   36    2                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₂₄O₆

Average Mass

480.5160 Da

Monoisotopic Mass

480.15729 Da

IUPAC Name

1-[(7-hydroxy-5-methoxy-9,10-dihydrophenanthren-2-yl)oxy]-4-methoxyphenanthrene-2,7-diol

Traditional Name

1-[(7-hydroxy-5-methoxy-9,10-dihydrophenanthren-2-yl)oxy]-4-methoxyphenanthrene-2,7-diol

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=CC2=C1C1=C(CC2)C=C(OC2=C3C=CC4=CC(O)=CC=C4C3=C(OC)C=C2O)C=C1

InChI Identifier

InChI=1S/C30H24O6/c1-34-26-14-20(32)12-18-4-3-17-13-21(7-10-22(17)28(18)26)36-30-24-8-5-16-11-19(31)6-9-23(16)29(24)27(35-2)15-25(30)33/h5-15,31-33H,3-4H2,1-2H3

InChI Key

FDWCJAPUGMZZCS-UHFFFAOYSA-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
Bletilla striata	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenanthrols. Phenanthrols are compounds containing a phenanthrene (or its hydrogenated derivative) to which a hydroxyl group is attached.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Phenanthrols

Direct Parent

Phenanthrols

Alternative Parents

Substituents

Phenanthrol
Hydrophenanthrene
2-naphthol
Diaryl ether
Naphthalene
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	5.88	ALOGPS
logP	6.44	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	8.14	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	88.38 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	137.48 m³·mol⁻¹	ChemAxon
Polarizability	51.62 Å³	ChemAxon
Number of Rings	6	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

C00033659

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

162930850

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Blestrin D (NP0073380)

MOL for NP0073380 (Blestrin D)

3D MOL for NP0073380 (Blestrin D)

3D SDF for NP0073380 (Blestrin D)

3D-SDF for NP0073380 (Blestrin D)

PDB for NP0073380 (Blestrin D)

3D PDB for NP0073380 (Blestrin D)

SMILES for NP0073380 (Blestrin D)

INCHI for NP0073380 (Blestrin D)

Structure for NP0073380 (Blestrin D)

3D Structure for NP0073380 (Blestrin D)