NP-MRD: Showing NP-Card for bolusanthin IV (NP0027630)

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Record Information

Version

2.0

Created at

2021-06-19 19:44:08 UTC

Updated at

2021-06-29 23:53:51 UTC

NP-MRD ID

NP0027630

Secondary Accession Numbers

None

Natural Product Identification

Common Name

bolusanthin IV

Provided By

JEOL Database JEOL Logo

Description

bolusanthin IV is found in Bolusanthus speciosus and Dalbergia odorifera. bolusanthin IV was first documented in 2004 (Erasto, P., et al.). Based on a literature review very few articles have been published on Centrolobofuran.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652306192121443D          

 31 33  0  0  0  0            999 V2000
    0.6792   -3.6771    4.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2297   -3.6511    3.4899 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0768   -2.4917    2.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6310   -2.5100    1.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5468   -1.3883    0.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9042   -0.2140    1.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8402    0.9363    0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2934    1.1806   -1.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9151    2.5075   -1.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0651    3.3441   -2.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5317    4.6393   -2.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1319    5.0862   -1.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6228    6.3613   -1.3793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2963    4.2793   -0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2462    2.9989   -0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2001    2.0526    0.6560 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3522   -0.2176    2.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3026    0.8605    2.9275 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352   -1.3379    3.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4074   -3.5438    4.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8835   -4.6631    5.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1555   -2.9296    5.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1347   -3.4067    1.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9954   -1.4551   -0.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8344    0.4890   -1.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5810    3.0016   -3.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6364    5.3032   -3.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0583    6.5460   -0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8073    4.6056    0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948    1.5704    2.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0127   -1.2701    4.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
  3 19  2  0  0  0  0
  5  4  2  0  0  0  0
 12 11  2  0  0  0  0
 19 17  1  0  0  0  0
 11 10  1  0  0  0  0
 10  9  2  0  0  0  0
 17  6  2  0  0  0  0
 15 14  2  0  0  0  0
 14 12  1  0  0  0  0
  6  5  1  0  0  0  0
 12 13  1  0  0  0  0
 15  9  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
 17 18  1  0  0  0  0
  2  1  1  0  0  0  0
  9  8  1  0  0  0  0
  8  7  2  0  0  0  0
  7 16  1  0  0  0  0
 16 15  1  0  0  0  0
  7  6  1  0  0  0  0
  5 24  1  0  0  0  0
  4 23  1  0  0  0  0
 19 31  1  0  0  0  0
 18 30  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
 11 27  1  0  0  0  0
 10 26  1  0  0  0  0
 14 29  1  0  0  0  0
 13 28  1  0  0  0  0
  8 25  1  0  0  0  0
M  END

     RDKit          3D

 31 33  0  0  0  0  0  0  0  0999 V2000
    0.6792   -3.6771    4.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2297   -3.6511    3.4899 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0768   -2.4917    2.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6310   -2.5100    1.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5468   -1.3883    0.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9042   -0.2140    1.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8402    0.9363    0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2934    1.1806   -1.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9151    2.5075   -1.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0651    3.3441   -2.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5317    4.6393   -2.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1319    5.0862   -1.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6228    6.3613   -1.3793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2963    4.2793   -0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2462    2.9989   -0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2001    2.0526    0.6560 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3522   -0.2176    2.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3026    0.8605    2.9275 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352   -1.3379    3.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4074   -3.5438    4.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8835   -4.6631    5.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1555   -2.9296    5.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1347   -3.4067    1.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9954   -1.4551   -0.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8344    0.4890   -1.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5810    3.0016   -3.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6364    5.3032   -3.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0583    6.5460   -0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8073    4.6056    0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948    1.5704    2.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0127   -1.2701    4.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
  3 19  2  0
  5  4  2  0
 12 11  2  0
 19 17  1  0
 11 10  1  0
 10  9  2  0
 17  6  2  0
 15 14  2  0
 14 12  1  0
  6  5  1  0
 12 13  1  0
 15  9  1  0
  3  2  1  0
  4  3  1  0
 17 18  1  0
  2  1  1  0
  9  8  1  0
  8  7  2  0
  7 16  1  0
 16 15  1  0
  7  6  1  0
  5 24  1  0
  4 23  1  0
 19 31  1  0
 18 30  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
 11 27  1  0
 10 26  1  0
 14 29  1  0
 13 28  1  0
  8 25  1  0
M  END

  Mrv1652306192121443D          

 31 33  0  0  0  0            999 V2000
    0.6792   -3.6771    4.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2297   -3.6511    3.4899 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0768   -2.4917    2.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6310   -2.5100    1.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5468   -1.3883    0.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9042   -0.2140    1.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8402    0.9363    0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2934    1.1806   -1.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9151    2.5075   -1.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0651    3.3441   -2.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5317    4.6393   -2.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1319    5.0862   -1.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6228    6.3613   -1.3793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2963    4.2793   -0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2462    2.9989   -0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2001    2.0526    0.6560 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3522   -0.2176    2.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3026    0.8605    2.9275 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352   -1.3379    3.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4074   -3.5438    4.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8835   -4.6631    5.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1555   -2.9296    5.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1347   -3.4067    1.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9954   -1.4551   -0.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8344    0.4890   -1.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5810    3.0016   -3.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6364    5.3032   -3.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0583    6.5460   -0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8073    4.6056    0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948    1.5704    2.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0127   -1.2701    4.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
  3 19  2  0  0  0  0
  5  4  2  0  0  0  0
 12 11  2  0  0  0  0
 19 17  1  0  0  0  0
 11 10  1  0  0  0  0
 10  9  2  0  0  0  0
 17  6  2  0  0  0  0
 15 14  2  0  0  0  0
 14 12  1  0  0  0  0
  6  5  1  0  0  0  0
 12 13  1  0  0  0  0
 15  9  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
 17 18  1  0  0  0  0
  2  1  1  0  0  0  0
  9  8  1  0  0  0  0
  8  7  2  0  0  0  0
  7 16  1  0  0  0  0
 16 15  1  0  0  0  0
  7  6  1  0  0  0  0
  5 24  1  0  0  0  0
  4 23  1  0  0  0  0
 19 31  1  0  0  0  0
 18 30  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
 11 27  1  0  0  0  0
 10 26  1  0  0  0  0
 14 29  1  0  0  0  0
 13 28  1  0  0  0  0
  8 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0027630

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C2C([H])=C(OC2=C1[H])C1=C(O[H])C([H])=C(OC([H])([H])[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H12O4/c1-18-11-4-5-12(13(17)8-11)15-6-9-2-3-10(16)7-14(9)19-15/h2-8,16-17H,1H3

> <INCHI_KEY>
XDBDADAPEFSDHG-UHFFFAOYSA-N

> <FORMULA>
C15H12O4

> <MOLECULAR_WEIGHT>
256.257

> <EXACT_MASS>
256.073558866

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
27.508209780801486

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-hydroxy-4-methoxyphenyl)-1-benzofuran-6-ol

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
2.9347937933333332

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.205372419136479

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.345124850416942

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8725518412080038

> <JCHEM_POLAR_SURFACE_AREA>
62.83

> <JCHEM_REFRACTIVITY>
70.3378

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
centrolobofuran

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 31 33  0  0  0  0  0  0  0  0999 V2000
    0.6792   -3.6771    4.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2297   -3.6511    3.4899 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0768   -2.4917    2.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6310   -2.5100    1.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5468   -1.3883    0.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9042   -0.2140    1.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8402    0.9363    0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2934    1.1806   -1.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9151    2.5075   -1.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0651    3.3441   -2.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5317    4.6393   -2.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1319    5.0862   -1.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6228    6.3613   -1.3793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2963    4.2793   -0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2462    2.9989   -0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2001    2.0526    0.6560 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3522   -0.2176    2.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3026    0.8605    2.9275 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352   -1.3379    3.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4074   -3.5438    4.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8835   -4.6631    5.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1555   -2.9296    5.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1347   -3.4067    1.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9954   -1.4551   -0.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8344    0.4890   -1.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5810    3.0016   -3.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6364    5.3032   -3.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0583    6.5460   -0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8073    4.6056    0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948    1.5704    2.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0127   -1.2701    4.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
  3 19  2  0
  5  4  2  0
 12 11  2  0
 19 17  1  0
 11 10  1  0
 10  9  2  0
 17  6  2  0
 15 14  2  0
 14 12  1  0
  6  5  1  0
 12 13  1  0
 15  9  1  0
  3  2  1  0
  4  3  1  0
 17 18  1  0
  2  1  1  0
  9  8  1  0
  8  7  2  0
  7 16  1  0
 16 15  1  0
  7  6  1  0
  5 24  1  0
  4 23  1  0
 19 31  1  0
 18 30  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
 11 27  1  0
 10 26  1  0
 14 29  1  0
 13 28  1  0
  8 25  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       0.679  -3.677   4.801  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.230  -3.651   3.490  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.077  -2.492   2.782  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.631  -2.510   1.503  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.547  -1.388   0.669  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.904  -0.214   1.092  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.840   0.936   0.185  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.293   1.181  -1.099  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.915   2.507  -1.434  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.065   3.344  -2.554  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.532   4.639  -2.497  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.132   5.086  -1.355  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.623   6.361  -1.379  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.296   4.279  -0.229  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.246   2.999  -0.322  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.200   2.053   0.656  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.352  -0.218   2.387  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.303   0.861   2.928  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.435  -1.338   3.222  0.00  0.00           C+0
HETATM   20  H   UNK     0      -0.407  -3.544   4.776  0.00  0.00           H+0
HETATM   21  H   UNK     0       0.884  -4.663   5.230  0.00  0.00           H+0
HETATM   22  H   UNK     0       1.155  -2.930   5.444  0.00  0.00           H+0
HETATM   23  H   UNK     0       2.135  -3.407   1.149  0.00  0.00           H+0
HETATM   24  H   UNK     0       1.995  -1.455  -0.319  0.00  0.00           H+0
HETATM   25  H   UNK     0       1.834   0.489  -1.729  0.00  0.00           H+0
HETATM   26  H   UNK     0       1.581   3.002  -3.446  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.636   5.303  -3.352  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.058   6.546  -0.531  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.807   4.606   0.666  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.295   1.570   2.257  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.013  -1.270   4.207  0.00  0.00           H+0
CONECT    1    2   20   21   22                                             
CONECT    2    3    1                                                       
CONECT    3   19    2    4                                                  
CONECT    4    5    3   23                                                  
CONECT    5    4    6   24                                                  
CONECT    6   17    5    7                                                  
CONECT    7    8   16    6                                                  
CONECT    8    9    7   25                                                  
CONECT    9   10   15    8                                                  
CONECT   10   11    9   26                                                  
CONECT   11   12   10   27                                                  
CONECT   12   11   14   13                                                  
CONECT   13   12   28                                                       
CONECT   14   15   12   29                                                  
CONECT   15   14    9   16                                                  
CONECT   16    7   15                                                       
CONECT   17   19    6   18                                                  
CONECT   18   17   30                                                       
CONECT   19    3   17   31                                                  
CONECT   20    1                                                            
CONECT   21    1                                                            
CONECT   22    1                                                            
CONECT   23    4                                                            
CONECT   24    5                                                            
CONECT   25    8                                                            
CONECT   26   10                                                            
CONECT   27   11                                                            
CONECT   28   13                                                            
CONECT   29   14                                                            
CONECT   30   18                                                            
CONECT   31   19                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

RDKit          3D

31 33  0  0  0  0  0  0  0  0999 V2000
    0.6792   -3.6771    4.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2297   -3.6511    3.4899 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0768   -2.4917    2.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6310   -2.5100    1.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5468   -1.3883    0.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9042   -0.2140    1.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8402    0.9363    0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2934    1.1806   -1.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9151    2.5075   -1.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0651    3.3441   -2.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5317    4.6393   -2.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1319    5.0862   -1.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6228    6.3613   -1.3793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2963    4.2793   -0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2462    2.9989   -0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2001    2.0526    0.6560 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3522   -0.2176    2.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3026    0.8605    2.9275 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352   -1.3379    3.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4074   -3.5438    4.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8835   -4.6631    5.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1555   -2.9296    5.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1347   -3.4067    1.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9954   -1.4551   -0.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8344    0.4890   -1.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5810    3.0016   -3.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6364    5.3032   -3.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0583    6.5460   -0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8073    4.6056    0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948    1.5704    2.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0127   -1.2701    4.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
  3 19  2  0
  5  4  2  0
 12 11  2  0
 19 17  1  0
 11 10  1  0
 10  9  2  0
 17  6  2  0
 15 14  2  0
 14 12  1  0
  6  5  1  0
 12 13  1  0
 15  9  1  0
  3  2  1  0
  4  3  1  0
 17 18  1  0
  2  1  1  0
  9  8  1  0
  8  7  2  0
  7 16  1  0
 16 15  1  0
  7  6  1  0
  5 24  1  0
  4 23  1  0
 19 31  1  0
 18 30  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
 11 27  1  0
 10 26  1  0
 14 29  1  0
 13 28  1  0
  8 25  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₁₂O₄

Average Mass

256.2570 Da

Monoisotopic Mass

256.07356 Da

IUPAC Name

2-(2-hydroxy-4-methoxyphenyl)-1-benzofuran-6-ol

Traditional Name

centrolobofuran

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C2C([H])=C(OC2=C1[H])C1=C(O[H])C([H])=C(OC([H])([H])[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C15H12O4/c1-18-11-4-5-12(13(17)8-11)15-6-9-2-3-10(16)7-14(9)19-15/h2-8,16-17H,1H3

InChI Key

XDBDADAPEFSDHG-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, aceone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, aceone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, aceone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, aceone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, aceone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, aceone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, aceone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, aceone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, aceone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, aceone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, aceone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, aceone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, aceone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, aceone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, aceone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, aceone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, aceone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, aceone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, aceone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, aceone-d6, 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
Bolusanthus speciosus	JEOL database	Erasto, P., et al, Phytochemistry 65, 875 (2004)
Centrolobium spp.	KNApSAcK Database	22123792
Dalbergia odorifera	LOTUS Database	35616633
Hedysarum polybotrys	KNApSAcK Database	22123792

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
2-phenylbenzofuran
Phenylbenzofuran
Methoxyphenol
Benzofuran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Furan
Ether
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Other Flavonoids (LMPK12160039 )

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	3.35	ALOGPS
logP	2.93	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	8.35	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	62.83 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	70.34 m³·mol⁻¹	ChemAxon
Polarizability	27.51 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00010073

Chemspider ID

557038

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

Erasto, P., et al. (2004). Erasto, P., et al, Phytochemistry 65, 875 (2004). Phytochem..

Showing NP-Card for bolusanthin IV (NP0027630)

MOL for NP0027630 (bolusanthin IV)

3D MOL for NP0027630 (bolusanthin IV)

3D SDF for NP0027630 (bolusanthin IV)

3D-SDF for NP0027630 (bolusanthin IV)

PDB for NP0027630 (bolusanthin IV)

3D PDB for NP0027630 (bolusanthin IV)

SMILES for NP0027630 (bolusanthin IV)

INCHI for NP0027630 (bolusanthin IV)

Structure for NP0027630 (bolusanthin IV)

3D Structure for NP0027630 (bolusanthin IV)