NP-MRD: Showing NP-Card for 4-hydroxy-3-[4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10,12,14(17)-hexaen-9-yl]benzaldehyde (NP0219701)

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Record Information

Version

2.0

Created at

2022-09-05 20:47:29 UTC

Updated at

2022-09-05 20:47:29 UTC

NP-MRD ID

NP0219701

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-hydroxy-3-[4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10,12,14(17)-hexaen-9-yl]benzaldehyde

Description

4-Hydroxy-3-[4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]Heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]benzaldehyde belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. 4-hydroxy-3-[4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10,12,14(17)-hexaen-9-yl]benzaldehyde is found in Vitis ficifolia. 4-Hydroxy-3-[4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]Heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]benzaldehyde is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004241509482D          

 43 49  0  0  0  0            999 V2000
    3.9362   -2.0798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3484   -1.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5532   -1.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9654   -1.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729   -0.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9681   -0.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5559   -0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851    0.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7712    0.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3911    0.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4074    1.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6270    1.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4255    2.0430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0481    2.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7984    2.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3223    2.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1472    2.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5161    3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0615    4.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4305    5.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2540    5.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229    5.8043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7086    4.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3396    3.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6519    2.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4438    2.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6393    3.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0402    1.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8447    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4411    0.4899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0528    0.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4565    1.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7079    1.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    1.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9754    3.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4502    4.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1033    5.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5781    5.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2312    6.4598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2816    5.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1932    4.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1537    3.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3211    3.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  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
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 18 24  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  0  0  0  0
  8 33  1  0  0  0  0
 33 34  1  0  0  0  0
 10 34  1  0  0  0  0
 15 34  2  0  0  0  0
 16 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 37 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 35 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END


  Mrv1533004241509482D          

 43 49  0  0  0  0            999 V2000
    3.9362   -2.0798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3484   -1.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5532   -1.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9654   -1.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729   -0.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9681   -0.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5559   -0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851    0.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7712    0.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3911    0.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4074    1.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6270    1.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4255    2.0430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0481    2.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7984    2.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3223    2.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1472    2.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5161    3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0615    4.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4305    5.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2540    5.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229    5.8043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7086    4.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3396    3.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6519    2.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4438    2.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6393    3.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0402    1.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8447    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4411    0.4899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0528    0.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4565    1.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7079    1.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    1.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9754    3.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4502    4.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1033    5.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5781    5.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2312    6.4598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2816    5.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1932    4.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1537    3.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3211    3.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  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
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 18 24  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  0  0  0  0
  8 33  1  0  0  0  0
 33 34  1  0  0  0  0
 10 34  1  0  0  0  0
 15 34  2  0  0  0  0
 16 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 37 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 35 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0219701

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=C(C=C1)C1OC2=CC(O)=CC3=C2C1C1=CC(O)=CC(O)=C1C(C3C1=CC(C=O)=CC=C1O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H26O8/c36-16-17-1-10-27(41)24(11-17)31-25-13-23(40)15-29-33(25)34(35(43-29)19-4-8-21(38)9-5-19)26-12-22(39)14-28(42)32(26)30(31)18-2-6-20(37)7-3-18/h1-16,30-31,34-35,37-42H

> <INCHI_KEY>
LIOBMRCYNQGSIE-UHFFFAOYSA-N

> <FORMULA>
C35H26O8

> <MOLECULAR_WEIGHT>
574.585

> <EXACT_MASS>
574.162767797

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
58.69313480603032

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-3-[4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10(17),11,13-hexaen-9-yl]benzaldehyde

> <ALOGPS_LOGP>
4.98

> <JCHEM_LOGP>
6.434353471666666

> <ALOGPS_LOGS>
-5.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.944458464469067

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.521878857828749

> <JCHEM_PKA_STRONGEST_BASIC>
-4.90183588743683

> <JCHEM_POLAR_SURFACE_AREA>
147.68

> <JCHEM_REFRACTIVITY>
160.71699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-3-[4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10(17),11,13-hexaen-9-yl]benzaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  O   UNK     0       7.348  -3.882   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.250  -2.802   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.766  -3.211   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.669  -2.131   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.056  -0.640   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.540  -0.230   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.638  -1.311   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.959   0.440   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.440   0.188   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.730   1.555   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.760   1.942   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.170   3.426   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.661   3.814   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.090   4.524   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.490   4.158   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.468   5.348   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.008   5.325   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.697   6.702   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.848   7.987   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.537   9.365   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.074   9.457   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.763  10.835   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.923   8.172   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.234   6.795   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.950   4.107   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.428   4.539   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.793   6.035   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       7.542   3.475   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.177   1.979   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.290   0.915   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.699   1.547   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.585   2.611   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.188   1.963   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.811   2.652   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.821   6.745   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.707   8.004   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.059   9.402   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.946  10.661   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.298  12.058   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.526   9.540   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.361   8.280   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.287   6.883   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -0.599   5.623   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   33                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   34                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   34                                                  
CONECT   16   15   17   35                                                  
CONECT   17   16   18   25                                                  
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   18                                                       
CONECT   25   17   26   32                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   25   33                                                  
CONECT   33   32    8   34                                                  
CONECT   34   33   10   15                                                  
CONECT   35   16   36   42                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   35   43                                                  
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₂₆O₈

Average Mass

574.5850 Da

Monoisotopic Mass

574.16277 Da

IUPAC Name

4-hydroxy-3-[4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10(17),11,13-hexaen-9-yl]benzaldehyde

Traditional Name

4-hydroxy-3-[4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10(17),11,13-hexaen-9-yl]benzaldehyde

CAS Registry Number

Not Available

SMILES

OC1=CC=C(C=C1)C1OC2=CC(O)=CC3=C2C1C1=CC(O)=CC(O)=C1C(C3C1=CC(C=O)=CC=C1O)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C35H26O8/c36-16-17-1-10-27(41)24(11-17)31-25-13-23(40)15-29-33(25)34(35(43-29)19-4-8-21(38)9-5-19)26-12-22(39)14-28(42)32(26)30(31)18-2-6-20(37)7-3-18/h1-16,30-31,34-35,37-42H

InChI Key

LIOBMRCYNQGSIE-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
Vitis ficifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

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
Linear 1,7-diphenylheptane skeleton
Dibenzocycloheptene
Stilbene
Coumaran
Hydroxybenzaldehyde
Benzaldehyde
Benzoyl
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aryl-aldehyde
Monocyclic benzene moiety
Benzenoid
Polyol
Ether
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Aldehyde
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.98	ALOGPS
logP	6.43	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	7.52	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	147.68 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	160.72 m³·mol⁻¹	ChemAxon
Polarizability	58.69 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

LOTUS database [Link]

Showing NP-Card for 4-hydroxy-3-[4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10,12,14(17)-hexaen-9-yl]benzaldehyde (NP0219701)

MOL for NP0219701 (4-hydroxy-3-[4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10,12,14(17)-hexaen-9-yl]benzaldehyde)

3D MOL for NP0219701 (4-hydroxy-3-[4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10,12,14(17)-hexaen-9-yl]benzaldehyde)

3D SDF for NP0219701 (4-hydroxy-3-[4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10,12,14(17)-hexaen-9-yl]benzaldehyde)

3D-SDF for NP0219701 (4-hydroxy-3-[4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10,12,14(17)-hexaen-9-yl]benzaldehyde)

PDB for NP0219701 (4-hydroxy-3-[4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10,12,14(17)-hexaen-9-yl]benzaldehyde)

3D PDB for NP0219701 (4-hydroxy-3-[4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10,12,14(17)-hexaen-9-yl]benzaldehyde)

SMILES for NP0219701 (4-hydroxy-3-[4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10,12,14(17)-hexaen-9-yl]benzaldehyde)

INCHI for NP0219701 (4-hydroxy-3-[4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10,12,14(17)-hexaen-9-yl]benzaldehyde)

Structure for NP0219701 (4-hydroxy-3-[4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10,12,14(17)-hexaen-9-yl]benzaldehyde)

3D Structure for NP0219701 (4-hydroxy-3-[4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10,12,14(17)-hexaen-9-yl]benzaldehyde)