NP-MRD: Showing NP-Card for 3′-formyl-5,4′- dihydroxy-7-methoxyisoflavone (NP0001749)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-10-20 20:46:38 UTC

Updated at

2020-11-24 22:27:39 UTC

NP-MRD ID

NP0001749

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3′-formyl-5,4′- dihydroxy-7-methoxyisoflavone

Description

3′-formyl-5,4′- dihydroxy-7-methoxyisoflavone is found in Erythrina poeppigiana. Based on a literature review very few articles have been published on 2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxo-4H-chromen-3-yl)benzaldehyde.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652306202120223D          

 35 37  0  0  0  0            999 V2000
    2.3588   -1.2832    3.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1350   -0.8362    1.7726 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9905   -0.1233    1.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217    0.1999    2.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1032    0.9368    2.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0089    1.2145    3.1103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2694    1.3559    0.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4453    2.1315    0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3210    2.4070    1.1880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5084    2.5458   -1.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6325    3.3316   -1.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3999    4.4520   -2.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4641    5.1970   -2.9367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7723    4.8359   -2.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7637    5.6090   -3.1753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0234    3.7320   -1.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4006    3.3350   -1.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3627    3.9518   -1.9213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9589    2.9806   -1.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4970    2.1444   -1.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4006    1.4076   -1.4659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3043    1.0336   -0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8215    0.2967    0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3072   -1.8289    3.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4505   -0.4377    3.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5722   -1.9738    3.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1096   -0.1041    3.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7421    1.7398    2.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3855    4.7692   -2.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2724    6.0623   -3.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6289    5.2444   -2.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5267    2.4677   -0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1613    2.1225   -0.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4312    2.3570   -2.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5747    0.0457   -0.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  4  5  1  0  0  0  0
  3  2  1  0  0  0  0
  5  7  2  0  0  0  0
  2  1  1  0  0  0  0
  3  4  2  0  0  0  0
 10 11  1  0  0  0  0
 22 23  2  0  0  0  0
 11 19  2  0  0  0  0
 23  3  1  0  0  0  0
 19 16  1  0  0  0  0
 22 21  1  0  0  0  0
 16 14  2  0  0  0  0
  7  8  1  0  0  0  0
 14 13  1  0  0  0  0
  8 10  1  0  0  0  0
 13 12  2  0  0  0  0
 12 11  1  0  0  0  0
 10 20  2  0  0  0  0
 14 15  1  0  0  0  0
 20 21  1  0  0  0  0
 16 17  1  0  0  0  0
 22  7  1  0  0  0  0
 17 18  2  0  0  0  0
  8  9  2  0  0  0  0
 17 32  1  0  0  0  0
  4 27  1  0  0  0  0
 23 35  1  0  0  0  0
 20 34  1  0  0  0  0
  6 28  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
 19 33  1  0  0  0  0
 13 30  1  0  0  0  0
 12 29  1  0  0  0  0
 15 31  1  0  0  0  0
M  END

NP0001749
     RDKit          3D

 35 37  0  0  0  0  0  0  0  0999 V2000
    6.1129    1.5072   -0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6311    0.2063    0.2175 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2665   -0.0744    0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8031   -1.3271    0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4448   -1.6510    0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0301   -2.9147    0.7381 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5680   -0.6362    0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1968   -0.8695    0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3033   -1.9715    0.3574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6463    0.1674   -0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0875   -0.0707   -0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6166   -1.1902   -0.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9774   -1.3976   -0.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8781   -0.5385   -0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2494   -0.7518   -0.3214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3459    0.5794    0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2600    1.4999    0.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7858    2.5192    1.5494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9848    0.7932    0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1113    1.4080   -0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1794    1.6260   -0.4169 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0338    0.6486   -0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    0.9315   -0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5495    2.2815    0.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9905    1.7115   -1.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1879    1.5744    0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4637   -2.1613    0.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133   -3.4115    0.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9166   -1.8751   -1.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3728   -2.2801   -1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6135   -1.5548   -0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3135    1.3495    0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5547    1.6656    0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7616    2.2537   -0.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7194    1.9531   -0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 16 19  2  0
 10 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23  3  1  0
 22  7  1  0
 19 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  6 28  1  0
 12 29  1  0
 13 30  1  0
 15 31  1  0
 17 32  1  0
 19 33  1  0
 20 34  1  0
 23 35  1  0
M  END


  Mrv1652306202120223D          

 35 37  0  0  0  0            999 V2000
    2.3588   -1.2832    3.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1350   -0.8362    1.7726 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9905   -0.1233    1.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217    0.1999    2.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1032    0.9368    2.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0089    1.2145    3.1103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2694    1.3559    0.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4453    2.1315    0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3210    2.4070    1.1880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5084    2.5458   -1.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6325    3.3316   -1.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3999    4.4520   -2.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4641    5.1970   -2.9367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7723    4.8359   -2.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7637    5.6090   -3.1753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0234    3.7320   -1.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4006    3.3350   -1.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3627    3.9518   -1.9213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9589    2.9806   -1.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4970    2.1444   -1.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4006    1.4076   -1.4659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3043    1.0336   -0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8215    0.2967    0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3072   -1.8289    3.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4505   -0.4377    3.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5722   -1.9738    3.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1096   -0.1041    3.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7421    1.7398    2.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3855    4.7692   -2.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2724    6.0623   -3.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6289    5.2444   -2.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5267    2.4677   -0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1613    2.1225   -0.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4312    2.3570   -2.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5747    0.0457   -0.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  4  5  1  0  0  0  0
  3  2  1  0  0  0  0
  5  7  2  0  0  0  0
  2  1  1  0  0  0  0
  3  4  2  0  0  0  0
 10 11  1  0  0  0  0
 22 23  2  0  0  0  0
 11 19  2  0  0  0  0
 23  3  1  0  0  0  0
 19 16  1  0  0  0  0
 22 21  1  0  0  0  0
 16 14  2  0  0  0  0
  7  8  1  0  0  0  0
 14 13  1  0  0  0  0
  8 10  1  0  0  0  0
 13 12  2  0  0  0  0
 12 11  1  0  0  0  0
 10 20  2  0  0  0  0
 14 15  1  0  0  0  0
 20 21  1  0  0  0  0
 16 17  1  0  0  0  0
 22  7  1  0  0  0  0
 17 18  2  0  0  0  0
  8  9  2  0  0  0  0
 17 32  1  0  0  0  0
  4 27  1  0  0  0  0
 23 35  1  0  0  0  0
 20 34  1  0  0  0  0
  6 28  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
 19 33  1  0  0  0  0
 13 30  1  0  0  0  0
 12 29  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0001749

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C([H])=O)C([H])=C(C([H])=C1[H])C1=C([H])OC2=C([H])C(OC([H])([H])[H])=C([H])C(O[H])=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H12O6/c1-22-11-5-14(20)16-15(6-11)23-8-12(17(16)21)9-2-3-13(19)10(4-9)7-18/h2-8,19-20H,1H3

> <INCHI_KEY>
RISJJWXPVASCJA-UHFFFAOYSA-N

> <FORMULA>
C17H12O6

> <MOLECULAR_WEIGHT>
312.277

> <EXACT_MASS>
312.063388106

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
31.311872926646817

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxo-4H-chromen-3-yl)benzaldehyde

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
3.5852687903333327

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.9800123010342165

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.220630460292312

> <JCHEM_PKA_STRONGEST_BASIC>
-4.736330899888462

> <JCHEM_POLAR_SURFACE_AREA>
93.06000000000002

> <JCHEM_REFRACTIVITY>
82.74920000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxochromen-3-yl)benzaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

NP0001749
     RDKit          3D

 35 37  0  0  0  0  0  0  0  0999 V2000
    6.1129    1.5072   -0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6311    0.2063    0.2175 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2665   -0.0744    0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8031   -1.3271    0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4448   -1.6510    0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0301   -2.9147    0.7381 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5680   -0.6362    0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1968   -0.8695    0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3033   -1.9715    0.3574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6463    0.1674   -0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0875   -0.0707   -0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6166   -1.1902   -0.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9774   -1.3976   -0.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8781   -0.5385   -0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2494   -0.7518   -0.3214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3459    0.5794    0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2600    1.4999    0.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7858    2.5192    1.5494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9848    0.7932    0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1113    1.4080   -0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1794    1.6260   -0.4169 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0338    0.6486   -0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    0.9315   -0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5495    2.2815    0.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9905    1.7115   -1.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1879    1.5744    0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4637   -2.1613    0.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133   -3.4115    0.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9166   -1.8751   -1.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3728   -2.2801   -1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6135   -1.5548   -0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3135    1.3495    0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5547    1.6656    0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7616    2.2537   -0.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7194    1.9531   -0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 16 19  2  0
 10 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23  3  1  0
 22  7  1  0
 19 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  6 28  1  0
 12 29  1  0
 13 30  1  0
 15 31  1  0
 17 32  1  0
 19 33  1  0
 20 34  1  0
 23 35  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       2.359  -1.283   3.105  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.135  -0.836   1.773  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.991  -0.123   1.544  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.022   0.200   2.495  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.103   0.937   2.121  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.009   1.214   3.110  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.269   1.356   0.797  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.445   2.131   0.372  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.321   2.407   1.188  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.508   2.546  -1.058  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.632   3.332  -1.604  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.400   4.452  -2.420  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.464   5.197  -2.937  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.772   4.836  -2.637  0.00  0.00           C+0
HETATM   15  O   UNK     0      -6.764   5.609  -3.175  0.00  0.00           O+0
HETATM   16  C   UNK     0      -6.023   3.732  -1.818  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.401   3.335  -1.474  0.00  0.00           C+0
HETATM   18  O   UNK     0      -8.363   3.952  -1.921  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.959   2.981  -1.306  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.497   2.144  -1.844  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.401   1.408  -1.466  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.304   1.034  -0.150  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.822   0.297   0.220  0.00  0.00           C+0
HETATM   24  H   UNK     0       3.307  -1.829   3.119  0.00  0.00           H+0
HETATM   25  H   UNK     0       2.450  -0.438   3.795  0.00  0.00           H+0
HETATM   26  H   UNK     0       1.572  -1.974   3.426  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.110  -0.104   3.533  0.00  0.00           H+0
HETATM   28  H   UNK     0      -2.742   1.740   2.717  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.385   4.769  -2.656  0.00  0.00           H+0
HETATM   30  H   UNK     0      -4.272   6.062  -3.567  0.00  0.00           H+0
HETATM   31  H   UNK     0      -7.629   5.244  -2.879  0.00  0.00           H+0
HETATM   32  H   UNK     0      -7.527   2.468  -0.804  0.00  0.00           H+0
HETATM   33  H   UNK     0      -5.161   2.123  -0.668  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.431   2.357  -2.905  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.575   0.046  -0.523  0.00  0.00           H+0
CONECT    1    2   24   25   26                                             
CONECT    2    3    1                                                       
CONECT    3    2    4   23                                                  
CONECT    4    5    3   27                                                  
CONECT    5    6    4    7                                                  
CONECT    6    5   28                                                       
CONECT    7    5    8   22                                                  
CONECT    8    7   10    9                                                  
CONECT    9    8                                                            
CONECT   10   11    8   20                                                  
CONECT   11   10   19   12                                                  
CONECT   12   13   11   29                                                  
CONECT   13   14   12   30                                                  
CONECT   14   16   13   15                                                  
CONECT   15   14   31                                                       
CONECT   16   19   14   17                                                  
CONECT   17   16   18   32                                                  
CONECT   18   17                                                            
CONECT   19   11   16   33                                                  
CONECT   20   10   21   34                                                  
CONECT   21   22   20                                                       
CONECT   22   23   21    7                                                  
CONECT   23   22    3   35                                                  
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    4                                                            
CONECT   28    6                                                            
CONECT   29   12                                                            
CONECT   30   13                                                            
CONECT   31   15                                                            
CONECT   32   17                                                            
CONECT   33   19                                                            
CONECT   34   20                                                            
CONECT   35   23                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   74    0
END

COMPND    NP0001749
HETATM    1  C1  UNL     1       6.113   1.507  -0.066  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.631   0.206   0.218  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.267  -0.074   0.196  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.803  -1.327   0.469  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.445  -1.651   0.459  1.00  0.00           C  
HETATM    6  O2  UNL     1       2.030  -2.915   0.738  1.00  0.00           O  
HETATM    7  C5  UNL     1       1.568  -0.636   0.156  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.197  -0.869   0.123  1.00  0.00           C  
HETATM    9  O3  UNL     1      -0.303  -1.972   0.357  1.00  0.00           O  
HETATM   10  C7  UNL     1      -0.646   0.167  -0.183  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.087  -0.071  -0.220  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.617  -1.190  -0.858  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.977  -1.398  -0.882  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.878  -0.538  -0.295  1.00  0.00           C  
HETATM   15  O4  UNL     1      -6.249  -0.752  -0.321  1.00  0.00           O  
HETATM   16  C12 UNL     1      -4.346   0.579   0.342  1.00  0.00           C  
HETATM   17  C13 UNL     1      -5.260   1.500   0.968  1.00  0.00           C  
HETATM   18  O5  UNL     1      -4.786   2.519   1.549  1.00  0.00           O  
HETATM   19  C14 UNL     1      -2.985   0.793   0.370  1.00  0.00           C  
HETATM   20  C15 UNL     1      -0.111   1.408  -0.448  1.00  0.00           C  
HETATM   21  O6  UNL     1       1.179   1.626  -0.417  1.00  0.00           O  
HETATM   22  C16 UNL     1       2.034   0.649  -0.124  1.00  0.00           C  
HETATM   23  C17 UNL     1       3.388   0.932  -0.105  1.00  0.00           C  
HETATM   24  H1  UNL     1       5.550   2.282   0.507  1.00  0.00           H  
HETATM   25  H2  UNL     1       5.990   1.711  -1.160  1.00  0.00           H  
HETATM   26  H3  UNL     1       7.188   1.574   0.189  1.00  0.00           H  
HETATM   27  H4  UNL     1       4.464  -2.161   0.715  1.00  0.00           H  
HETATM   28  H5  UNL     1       1.213  -3.411   0.805  1.00  0.00           H  
HETATM   29  H6  UNL     1      -1.917  -1.875  -1.326  1.00  0.00           H  
HETATM   30  H7  UNL     1      -4.373  -2.280  -1.387  1.00  0.00           H  
HETATM   31  H8  UNL     1      -6.614  -1.555  -0.780  1.00  0.00           H  
HETATM   32  H9  UNL     1      -6.313   1.349   0.956  1.00  0.00           H  
HETATM   33  H10 UNL     1      -2.555   1.666   0.866  1.00  0.00           H  
HETATM   34  H11 UNL     1      -0.762   2.254  -0.696  1.00  0.00           H  
HETATM   35  H12 UNL     1       3.719   1.953  -0.330  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3
CONECT    3    4    4   23
CONECT    4    5   27
CONECT    5    6    7    7
CONECT    6   28
CONECT    7    8   22
CONECT    8    9    9   10
CONECT   10   11   20   20
CONECT   11   12   12   19
CONECT   12   13   29
CONECT   13   14   14   30
CONECT   14   15   16
CONECT   15   31
CONECT   16   17   19   19
CONECT   17   18   18   32
CONECT   19   33
CONECT   20   21   34
CONECT   21   22
CONECT   22   23   23
CONECT   23   35
END

NP0001749
     RDKit          3D

35 37  0  0  0  0  0  0  0  0999 V2000
    6.1129    1.5072   -0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6311    0.2063    0.2175 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2665   -0.0744    0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8031   -1.3271    0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4448   -1.6510    0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0301   -2.9147    0.7381 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5680   -0.6362    0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1968   -0.8695    0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3033   -1.9715    0.3574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6463    0.1674   -0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0875   -0.0707   -0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6166   -1.1902   -0.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9774   -1.3976   -0.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8781   -0.5385   -0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2494   -0.7518   -0.3214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3459    0.5794    0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2600    1.4999    0.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7858    2.5192    1.5494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9848    0.7932    0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1113    1.4080   -0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1794    1.6260   -0.4169 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0338    0.6486   -0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    0.9315   -0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5495    2.2815    0.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9905    1.7115   -1.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1879    1.5744    0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4637   -2.1613    0.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133   -3.4115    0.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9166   -1.8751   -1.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3728   -2.2801   -1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6135   -1.5548   -0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3135    1.3495    0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5547    1.6656    0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7616    2.2537   -0.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7194    1.9531   -0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 16 19  2  0
 10 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23  3  1  0
 22  7  1  0
 19 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  6 28  1  0
 12 29  1  0
 13 30  1  0
 15 31  1  0
 17 32  1  0
 19 33  1  0
 20 34  1  0
 23 35  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₁₇H₁₂O₆

Average Mass

312.2770 Da

Monoisotopic Mass

312.06339 Da

IUPAC Name

2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxo-4H-chromen-3-yl)benzaldehyde

Traditional Name

2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxochromen-3-yl)benzaldehyde

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=C2C(=O)C(=COC2=C1)C1=CC=C(O)C(C=O)=C1

InChI Identifier

InChI=1S/C17H12O6/c1-22-11-5-14(20)16-15(6-11)23-8-12(17(16)21)9-2-3-13(19)10(4-9)7-18/h2-8,19-20H,1H3

InChI Key

RISJJWXPVASCJA-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600Mz, CHCL₃(Solvent-Peak), simulated)	rgf8b@missouri.edu	Not Available	Not Available	2020-10-20	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Erythrina poeppigiana	LOTUS Database	35616633

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as 7-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C7 atom of the isoflavone backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

O-methylated isoflavonoids

Direct Parent

7-O-methylisoflavones

Alternative Parents

Substituents

7-o-methylisoflavone
Isoflavone
Hydroxyisoflavonoid
Chromone
Benzopyran
1-benzopyran
Hydroxybenzaldehyde
Benzoyl
Benzaldehyde
Anisole
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Aryl-aldehyde
Pyranone
Phenol
Monocyclic benzene moiety
Benzenoid
Pyran
Vinylogous acid
Heteroaromatic compound
Ether
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organooxygen compound
Aldehyde
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.13	ALOGPS
logP	3.59	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	7.22	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	82.75 m³·mol⁻¹	ChemAxon
Polarizability	31.31 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

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

44481782

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 3′-formyl-5,4′- dihydroxy-7-methoxyisoflavone (NP0001749)

MOL for NP0001749 (3′-formyl-5,4′- dihydroxy-7-methoxyisoflavone)

3D MOL for NP0001749 (3′-formyl-5,4′- dihydroxy-7-methoxyisoflavone)

3D SDF for NP0001749 (3′-formyl-5,4′- dihydroxy-7-methoxyisoflavone)

3D-SDF for NP0001749 (3′-formyl-5,4′- dihydroxy-7-methoxyisoflavone)

PDB for NP0001749 (3′-formyl-5,4′- dihydroxy-7-methoxyisoflavone)

3D PDB for NP0001749 (3′-formyl-5,4′- dihydroxy-7-methoxyisoflavone)

SMILES for NP0001749 (3′-formyl-5,4′- dihydroxy-7-methoxyisoflavone)

INCHI for NP0001749 (3′-formyl-5,4′- dihydroxy-7-methoxyisoflavone)

Structure for NP0001749 (3′-formyl-5,4′- dihydroxy-7-methoxyisoflavone)

3D Structure for NP0001749 (3′-formyl-5,4′- dihydroxy-7-methoxyisoflavone)