NP-MRD: Showing NP-Card for 7-(4-hydroxybenzoyl)-5'-(hydroxymethyl)-3h-spiro[1-benzofuran-2,2'-oxolane]-3',4,4',6-tetrol (NP0188462)

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Record Information

Version

2.0

Created at

2022-09-04 04:47:59 UTC

Updated at

2022-09-04 04:47:59 UTC

NP-MRD ID

NP0188462

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-(4-hydroxybenzoyl)-5'-(hydroxymethyl)-3h-spiro[1-benzofuran-2,2'-oxolane]-3',4,4',6-tetrol

Description

7-(4-Hydroxybenzoyl)-5'-(hydroxymethyl)-3H-spiro[1-benzofuran-2,2'-oxolane]-3',4,4',6-tetrol belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups. 7-(4-hydroxybenzoyl)-5'-(hydroxymethyl)-3h-spiro[1-benzofuran-2,2'-oxolane]-3',4,4',6-tetrol is found in Aquilaria sinensis. 7-(4-Hydroxybenzoyl)-5'-(hydroxymethyl)-3H-spiro[1-benzofuran-2,2'-oxolane]-3',4,4',6-tetrol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004151518532D          

 28 31  0  0  0  0            999 V2000
    5.3891   -0.1494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6355   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9680   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1834   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
    0.7145   -1.2375    0.0000 O   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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1834    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9285    1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9680    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6355    1.3099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 16 22  1  0  0  0  0
 13 23  2  0  0  0  0
  7 23  1  0  0  0  0
 23 24  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
  3 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
    3.2038    1.5336   -2.5438 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5696    0.7181   -1.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0569    0.5686   -0.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0149   -0.5809    0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4477   -0.6899    1.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9625    0.4340    2.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4056    0.3515    3.4957 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0291    1.6284    1.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5869    1.6962    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4316   -0.0103   -2.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2560   -0.2172   -3.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    0.1576   -4.6750 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0811   -0.8396   -4.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8884   -1.2503   -3.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0624   -1.8746   -3.6902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7124   -1.0438   -1.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4258   -0.4343   -1.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3434   -0.3430   -0.0598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0186   -0.4201    0.3142 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5601   -1.3676   -0.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6636    0.8162    0.3013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8232    0.6172    1.0074 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4275    1.8998    1.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7470    2.7908    0.5256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3711   -0.1838    2.2068 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4598   -0.9642    2.6022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2486   -1.0116    1.6679 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6757   -2.3410    1.6144 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6501   -1.4985   -0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4027   -1.6071    2.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7355    0.5430    4.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4443    2.4821    1.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6589    2.6362   -0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0365    0.5781   -4.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0536   -0.9993   -5.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7290   -2.1482   -2.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4696   -2.4234   -0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6029   -1.0703   -0.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5899    0.0327    0.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7740    2.3950    2.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3534    1.5896    2.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6300    3.1928    0.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0597    0.5305    3.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0702   -0.4917    3.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3335   -0.9635    2.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5999   -2.4176    1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 23  1  0
 23 22  1  0
 22 21  1  0
 19 21  1  1
 19 20  1  0
 20 16  1  0
 16 14  2  0
 14 15  1  0
 14 13  1  0
 13 11  2  0
 11 12  1  0
 11 10  1  0
 10  2  1  0
  2  1  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
 10 17  2  0
 17 18  1  0
 19 27  1  0
 27 28  1  0
 27 25  1  0
 25 26  1  0
 25 22  1  0
 18 19  1  0
 17 16  1  0
  9  3  1  0
 24 42  1  0
 23 40  1  0
 23 41  1  0
 22 39  1  6
 20 37  1  0
 20 38  1  0
 15 36  1  0
 13 35  1  0
 12 34  1  0
  4 29  1  0
  5 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
 27 45  1  1
 28 46  1  0
 25 43  1  1
 26 44  1  0
M  END


  Mrv1533004151518532D          

 28 31  0  0  0  0            999 V2000
    5.3891   -0.1494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6355   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9680   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1834   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
    0.7145   -1.2375    0.0000 O   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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1834    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9285    1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9680    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6355    1.3099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 16 22  1  0  0  0  0
 13 23  2  0  0  0  0
  7 23  1  0  0  0  0
 23 24  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
  3 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0188462

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC2(CC3=C(O)C=C(O)C(C(=O)C4=CC=C(O)C=C4)=C3O2)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O9/c20-7-13-16(25)18(26)19(27-13)6-10-11(22)5-12(23)14(17(10)28-19)15(24)8-1-3-9(21)4-2-8/h1-5,13,16,18,20-23,25-26H,6-7H2

> <INCHI_KEY>
LFNFKNXNXNGJKP-UHFFFAOYSA-N

> <FORMULA>
C19H18O9

> <MOLECULAR_WEIGHT>
390.344

> <EXACT_MASS>
390.09508216

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
36.771914495609934

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-(4-hydroxybenzoyl)-5'-(hydroxymethyl)-3H-spiro[1-benzofuran-2,2'-oxolane]-3',4,4',6-tetrol

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
1.276098425666666

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.891074774814227

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.175834025640476

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981394753735886

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
94.26660000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-(4-hydroxybenzoyl)-5'-(hydroxymethyl)-3H-spiro[1-benzofuran-2,2'-oxolane]-3',4,4',6-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-15         0                                  
HETATM    1  O   UNK     0      10.060  -0.279   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       8.653  -0.905   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.407  -0.000   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.942  -0.476   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.037   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.132  -0.476   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.132   2.016   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.942   2.016   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.466   3.481   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.407   1.540   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.653   2.445   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   27                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   24   25                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   23                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   23                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   16                                                       
CONECT   23   13    7   24                                                  
CONECT   24   23    5                                                       
CONECT   25    5   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25    3   28                                                  
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₁₈O₉

Average Mass

390.3440 Da

Monoisotopic Mass

390.09508 Da

IUPAC Name

7-(4-hydroxybenzoyl)-5'-(hydroxymethyl)-3H-spiro[1-benzofuran-2,2'-oxolane]-3',4,4',6-tetrol

Traditional Name

7-(4-hydroxybenzoyl)-5'-(hydroxymethyl)-3H-spiro[1-benzofuran-2,2'-oxolane]-3',4,4',6-tetrol

CAS Registry Number

Not Available

SMILES

OCC1OC2(CC3=C(O)C=C(O)C(C(=O)C4=CC=C(O)C=C4)=C3O2)C(O)C1O

InChI Identifier

InChI=1S/C19H18O9/c20-7-13-16(25)18(26)19(27-13)6-10-11(22)5-12(23)14(17(10)28-19)15(24)8-1-3-9(21)4-2-8/h1-5,13,16,18,20-23,25-26H,6-7H2

InChI Key

LFNFKNXNXNGJKP-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Aquilaria sinensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzophenones

Direct Parent

Benzophenones

Alternative Parents

Substituents

Benzophenone
Aryl-phenylketone
Benzofuran
Coumaran
Benzoyl
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Ketal
Phenol
Monosaccharide
Vinylogous acid
Tetrahydrofuran
Ketone
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Primary alcohol
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.43	ALOGPS
logP	1.28	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	7.18	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	156.91 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	94.27 m³·mol⁻¹	ChemAxon
Polarizability	36.77 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

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

74429882

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7-(4-hydroxybenzoyl)-5'-(hydroxymethyl)-3h-spiro[1-benzofuran-2,2'-oxolane]-3',4,4',6-tetrol (NP0188462)

MOL for NP0188462 (7-(4-hydroxybenzoyl)-5'-(hydroxymethyl)-3h-spiro[1-benzofuran-2,2'-oxolane]-3',4,4',6-tetrol)

3D MOL for NP0188462 (7-(4-hydroxybenzoyl)-5'-(hydroxymethyl)-3h-spiro[1-benzofuran-2,2'-oxolane]-3',4,4',6-tetrol)

3D SDF for NP0188462 (7-(4-hydroxybenzoyl)-5'-(hydroxymethyl)-3h-spiro[1-benzofuran-2,2'-oxolane]-3',4,4',6-tetrol)

3D-SDF for NP0188462 (7-(4-hydroxybenzoyl)-5'-(hydroxymethyl)-3h-spiro[1-benzofuran-2,2'-oxolane]-3',4,4',6-tetrol)

PDB for NP0188462 (7-(4-hydroxybenzoyl)-5'-(hydroxymethyl)-3h-spiro[1-benzofuran-2,2'-oxolane]-3',4,4',6-tetrol)

3D PDB for NP0188462 (7-(4-hydroxybenzoyl)-5'-(hydroxymethyl)-3h-spiro[1-benzofuran-2,2'-oxolane]-3',4,4',6-tetrol)

SMILES for NP0188462 (7-(4-hydroxybenzoyl)-5'-(hydroxymethyl)-3h-spiro[1-benzofuran-2,2'-oxolane]-3',4,4',6-tetrol)

INCHI for NP0188462 (7-(4-hydroxybenzoyl)-5'-(hydroxymethyl)-3h-spiro[1-benzofuran-2,2'-oxolane]-3',4,4',6-tetrol)

Structure for NP0188462 (7-(4-hydroxybenzoyl)-5'-(hydroxymethyl)-3h-spiro[1-benzofuran-2,2'-oxolane]-3',4,4',6-tetrol)

3D Structure for NP0188462 (7-(4-hydroxybenzoyl)-5'-(hydroxymethyl)-3h-spiro[1-benzofuran-2,2'-oxolane]-3',4,4',6-tetrol)