NP-MRD: Showing NP-Card for Secundiflorol E (NP0064647)

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Record Information

Version

2.0

Created at

2022-04-28 08:50:40 UTC

Updated at

2022-04-28 08:50:40 UTC

NP-MRD ID

NP0064647

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Secundiflorol E

Description

(3R)-5,7-dihydroxy-3-[3-hydroxy-2,4-dimethoxy-5-(2-methylbut-3-en-2-yl)phenyl]-3,4-dihydro-2H-1-benzopyran-4-one belongs to the class of organic compounds known as 3'-hydroxy,4'-methoxyisoflavonoids. These are isoflavonoids carrying a methoxy group attached to the C4' atom, as well as a hydroxyl group at the C3'-position of the isoflavonoid backbone. Secundiflorol E is found in Dermatophyllum secundiflorum and Sophora secundiflora . Based on a literature review very few articles have been published on (3R)-5,7-dihydroxy-3-[3-hydroxy-2,4-dimethoxy-5-(2-methylbut-3-en-2-yl)phenyl]-3,4-dihydro-2H-1-benzopyran-4-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282210502D          

 29 31  0  0  1  0            999 V2000
   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   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   -0.4125    0.0000 C   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
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   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
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    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    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  1  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 14 25  1  0  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
  3 28  1  0  0  0  0
  1 29  1  0  0  0  0
M  END

     RDKit          3D

 53 55  0  0  0  0  0  0  0  0999 V2000
   -3.5385    3.1745    1.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6014    2.1780    1.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1044    0.8255    0.7960 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1051    0.3908    1.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9115    1.0884   -0.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0846   -0.1826    0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7315    0.1138    0.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2555   -0.7911    0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6776   -0.5906    0.2490 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2210   -0.0473    1.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6683   -0.2738    1.4166 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2742    0.5874    0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5757    0.9745    0.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.8214   -0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4586    2.2110   -0.1015 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3848    2.2555   -1.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0924    1.8137   -1.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3411    2.2438   -2.6067 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4639    0.9763   -0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1058    0.5135   -0.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3574    1.0114   -1.5559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2074   -2.0618   -0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7742   -3.0482   -0.3844 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2935   -3.8012    0.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5261   -2.3868   -0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8752   -3.6911   -0.5306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5232   -1.4573    0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7995   -1.8996    0.0695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6092   -1.9733   -1.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5444    2.9478    1.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1763    4.1623    1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5835    2.3768    1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9704    0.9552    2.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0445   -0.6884    2.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1424    0.6696    1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3647    0.5772   -1.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9308    2.1684   -0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9498    0.7512   -0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3767    1.0913    0.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2352   -1.4739   -0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9324   -0.7852    2.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9772    0.9770    1.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1467    0.6239    1.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9877    1.8653    0.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8498    2.9135   -2.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7546    2.8997   -3.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3398   -4.8504    0.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6629   -3.6336    1.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3130   -3.5034    0.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8406   -3.9555   -0.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1909   -1.5577   -1.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6142   -1.4668   -0.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9253   -3.0395   -1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 23  1  0
 23 22  1  0
 22  8  2  0
  8  7  1  0
  7  6  2  0
  6 27  1  0
 27 28  1  0
 28 29  1  0
 27 25  2  0
 25 26  1  0
  6  3  1  0
  3  4  1  1
  3  5  1  0
  3  2  1  0
  2  1  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 25 22  1  0
 20  9  1  0
 19 12  1  0
 24 47  1  0
 24 48  1  0
 24 49  1  0
  7 39  1  0
 29 51  1  0
 29 52  1  0
 29 53  1  0
 26 50  1  0
  4 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  5 38  1  0
  2 32  1  0
  1 30  1  0
  1 31  1  0
  9 40  1  6
 10 41  1  0
 10 42  1  0
 13 43  1  0
 15 44  1  0
 16 45  1  0
 18 46  1  0
M  END


  Mrv1652304282210502D          

 29 31  0  0  1  0            999 V2000
   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   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   -0.4125    0.0000 C   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
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   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
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    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    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  1  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 14 25  1  0  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
  3 28  1  0  0  0  0
  1 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0064647

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(C=C(C(OC)=C1O)C(C)(C)C=C)[C@@H]1COC2=CC(O)=CC(O)=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H24O7/c1-6-22(2,3)14-9-12(20(27-4)19(26)21(14)28-5)13-10-29-16-8-11(23)7-15(24)17(16)18(13)25/h6-9,13,23-24,26H,1,10H2,2-5H3/t13-/m0/s1

> <INCHI_KEY>
RJUVRXGINYDITK-ZDUSSCGKSA-N

> <FORMULA>
C22H24O7

> <MOLECULAR_WEIGHT>
400.427

> <EXACT_MASS>
400.152203113

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
40.7365498436525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-5,7-dihydroxy-3-[3-hydroxy-2,4-dimethoxy-5-(2-methylbut-3-en-2-yl)phenyl]-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
4.097952532000001

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.018150014253276

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.829975875462432

> <JCHEM_PKA_STRONGEST_BASIC>
-4.43891303027818

> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

> <JCHEM_REFRACTIVITY>
107.91390000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-5,7-dihydroxy-3-[3-hydroxy-2,4-dimethoxy-5-(2-methylbut-3-en-2-yl)phenyl]-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.208  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.128  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    6   29                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   28                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9    4   11                                                  
CONECT   11   10                                                            
CONECT   12    9   13   17                                                  
CONECT   13   12   14   26                                                  
CONECT   14   13   15   25                                                  
CONECT   15   14   16   23                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   12                                                       
CONECT   18   16   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   22                                                       
CONECT   22   21                                                            
CONECT   23   15   24                                                       
CONECT   24   23                                                            
CONECT   25   14                                                            
CONECT   26   13   27                                                       
CONECT   27   26                                                            
CONECT   28    3                                                            
CONECT   29    1                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₄O₇

Average Mass

400.4270 Da

Monoisotopic Mass

400.15220 Da

IUPAC Name

(3R)-5,7-dihydroxy-3-[3-hydroxy-2,4-dimethoxy-5-(2-methylbut-3-en-2-yl)phenyl]-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

(3R)-5,7-dihydroxy-3-[3-hydroxy-2,4-dimethoxy-5-(2-methylbut-3-en-2-yl)phenyl]-2,3-dihydro-1-benzopyran-4-one

CAS Registry Number

Not Available

SMILES

COC1=C(C=C(C(OC)=C1O)C(C)(C)C=C)[C@@H]1COC2=CC(O)=CC(O)=C2C1=O

InChI Identifier

InChI=1S/C22H24O7/c1-6-22(2,3)14-9-12(20(27-4)19(26)21(14)28-5)13-10-29-16-8-11(23)7-15(24)17(16)18(13)25/h6-9,13,23-24,26H,1,10H2,2-5H3/t13-/m0/s1

InChI Key

RJUVRXGINYDITK-ZDUSSCGKSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Dermatophyllum secundiflorum	LOTUS Database	35616633
Sophora secundiflora	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3'-hydroxy,4'-methoxyisoflavonoids. These are isoflavonoids carrying a methoxy group attached to the C4' atom, as well as a hydroxyl group at the C3'-position of the isoflavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

O-methylated isoflavonoids

Direct Parent

3'-hydroxy,4'-methoxyisoflavonoids

Alternative Parents

Substituents

3'-hydroxy,4'-methoxyisoflavonoid
2p-methoxyisoflavonoid-skeleton
Hydroxyisoflavonoid
Isoflavanone
Isoflavanol
Isoflavan
Chromone
M-dimethoxybenzene
Dimethoxybenzene
1-benzopyran
Methoxyphenol
Benzopyran
Chromane
Phenylpropane
Phenoxy compound
Methoxybenzene
Aryl alkyl ketone
Aryl ketone
Phenol ether
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Ketone
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen 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	3.45	ALOGPS
logP	4.1	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	7.83	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.45 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	107.91 m³·mol⁻¹	ChemAxon
Polarizability	40.74 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

162902245

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Secundiflorol E (NP0064647)

MOL for NP0064647 (Secundiflorol E)

3D MOL for NP0064647 (Secundiflorol E)

3D SDF for NP0064647 (Secundiflorol E)

3D-SDF for NP0064647 (Secundiflorol E)

PDB for NP0064647 (Secundiflorol E)

3D PDB for NP0064647 (Secundiflorol E)

SMILES for NP0064647 (Secundiflorol E)

INCHI for NP0064647 (Secundiflorol E)

Structure for NP0064647 (Secundiflorol E)

3D Structure for NP0064647 (Secundiflorol E)