NP-MRD: Showing NP-Card for Derrichalcone (NP0054796)

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Record Information

Version

2.0

Created at

2022-04-28 01:02:04 UTC

Updated at

2022-04-28 01:02:04 UTC

NP-MRD ID

NP0054796

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Derrichalcone

Description

Derrichalcone belongs to the class of organic compounds known as 2'-hydroxychalcones. These are organic compounds containing chalcone skeleton that carries a hydroxyl group at the 2'-position. Thus, derrichalcone is considered to be a flavonoid. Derrichalcone is found in Derris laxifolia and Lonchocarpus heptaphyllus. Based on a literature review very few articles have been published on Derrichalcone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282203022D          

 33 36  0  0  1  0            999 V2000
    5.2520   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3977    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7429    0.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7429    0.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    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
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  8  9  2  0  0  0  0
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 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 15 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
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 27 30  1  0  0  0  0
 26 31  1  1  0  0  0
 31 32  1  0  0  0  0
 25 33  1  6  0  0  0
M  END

     RDKit          3D

 61 64  0  0  0  0  0  0  0  0999 V2000
   -3.4938   -3.0033   -2.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6227   -2.2851   -1.6995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7909   -2.3691   -0.3567 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.0607    1.1419    0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9491    1.9663    0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3396    1.4197    0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4141    2.2677    0.3499 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4511    0.0504    0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7575   -1.8815    0.2783 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0465    0.0421    0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1593   -0.6822    0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4963   -0.1284    0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7119    1.2286    0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0336    1.7031    0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1142    0.8677    0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4129    1.3727    0.2772 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8644   -0.4820    0.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6001   -0.9818    0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880   -0.7836    0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5366   -2.1617    0.2899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6545   -3.0125    0.3821 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2235   -4.3196   -0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9846   -3.2653    1.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1370    3.4182    0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3633    3.9070    0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5890    3.0734    0.4019 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4057    3.3961   -0.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3965    3.4620    1.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3243    1.7065    0.3775 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5464   -2.7515   -2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6740   -3.0651   -0.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9300   -0.5076   -0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4140   -0.8495    1.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1783    1.1005    0.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9232    1.9658    0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8151    1.5410   -0.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6986   -1.1864    0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4452   -2.0466    0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3900   -4.7176    0.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8417   -4.0687   -1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0346   -5.0332   -0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7211   -2.4379    2.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0572   -3.5153    1.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
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 22 16  1  0
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 27 51  1  0
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 27 53  1  0
M  END


  Mrv1652304282203022D          

 33 36  0  0  1  0            999 V2000
    5.2520   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3645   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3977    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7770    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7429    0.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7429    0.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    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
  2  8  1  0  0  0  0
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 25 33  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0054796

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H]1[C@@H](O)C2=C3OC(C)(C)C=CC3=C(O)C(C(=O)\C=C\C3=CC=C(O)C=C3)=C2OC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C26H28O7/c1-25(2)13-12-16-20(29)18(17(28)11-8-14-6-9-15(27)10-7-14)23-19(22(16)32-25)21(30)24(31-5)26(3,4)33-23/h6-13,21,24,27,29-30H,1-5H3/b11-8+/t21-,24+/m0/s1

> <INCHI_KEY>
LJHGFVOYNHBEEI-JSICGULGSA-N

> <FORMULA>
C26H28O7

> <MOLECULAR_WEIGHT>
452.503

> <EXACT_MASS>
452.183503242

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
49.08464200560938

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-1-[(13R,14S)-8,14-dihydroxy-13-methoxy-4,4,12,12-tetramethyl-3,11-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1,5,7,9-tetraen-9-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
4.506982415999999

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.039199150395774

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.015704067908671

> <JCHEM_PKA_STRONGEST_BASIC>
-3.748866672149078

> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

> <JCHEM_REFRACTIVITY>
125.98320000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-1-[(13R,14S)-8,14-dihydroxy-13-methoxy-4,4,12,12-tetramethyl-3,11-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1,5,7,9-tetraen-9-yl]-3-(4-hydroxyphenyl)prop-2-en-1-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       9.804  -5.898   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.034  -4.565   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.804  -3.231   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.344  -3.231   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.114  -4.565   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.344  -5.898   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      13.654  -4.565   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       7.494  -4.565   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.724  -3.231   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.184  -3.231   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.414  -4.565   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.414  -1.897   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.104  -3.231   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.104   2.104   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.742   2.920   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.510   3.643   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.724  -0.564   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.853   1.493   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.853   0.047   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.494   3.437   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.414   3.437   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5                                                            
CONECT    8    2    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   17                                                  
CONECT   13   12   14   28                                                  
CONECT   14   13   15   25                                                  
CONECT   15   14   16   22                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16   12   18                                                  
CONECT   18   17                                                            
CONECT   19   16   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21   15                                                       
CONECT   23   21                                                            
CONECT   24   21                                                            
CONECT   25   14   26   33                                                  
CONECT   26   25   27   31                                                  
CONECT   27   26   28   29   30                                             
CONECT   28   27   13                                                       
CONECT   29   27                                                            
CONECT   30   27                                                            
CONECT   31   26   32                                                       
CONECT   32   31                                                            
CONECT   33   25                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₂₈O₇

Average Mass

452.5030 Da

Monoisotopic Mass

452.18350 Da

IUPAC Name

(2E)-1-[(13R,14S)-8,14-dihydroxy-13-methoxy-4,4,12,12-tetramethyl-3,11-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1,5,7,9-tetraen-9-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one

Traditional Name

(2E)-1-[(13R,14S)-8,14-dihydroxy-13-methoxy-4,4,12,12-tetramethyl-3,11-dioxatricyclo[8.4.0.0^{2,7}]tetradeca-1,5,7,9-tetraen-9-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one

CAS Registry Number

Not Available

SMILES

CO[C@@H]1[C@@H](O)C2=C3OC(C)(C)C=CC3=C(O)C(C(=O)\C=C\C3=CC=C(O)C=C3)=C2OC1(C)C

InChI Identifier

InChI=1S/C26H28O7/c1-25(2)13-12-16-20(29)18(17(28)11-8-14-6-9-15(27)10-7-14)23-19(22(16)32-25)21(30)24(31-5)26(3,4)33-23/h6-13,21,24,27,29-30H,1-5H3/b11-8+/t21-,24+/m0/s1

InChI Key

LJHGFVOYNHBEEI-JSICGULGSA-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
Derris laxifolia	Plant	KNApSAcK
Lonchocarpus latifolius	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2'-hydroxychalcones. These are organic compounds containing chalcone skeleton that carries a hydroxyl group at the 2'-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Chalcones and dihydrochalcones

Direct Parent

2'-Hydroxychalcones

Alternative Parents

Substituents

2'-hydroxychalcone
Pyranochromene
Cinnamic acid or derivatives
Hydroxycinnamic acid or derivatives
2,2-dimethyl-1-benzopyran
Chromane
Benzopyran
1-benzopyran
Styrene
Aryl ketone
Alkyl aryl ether
Phenol
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Alpha,beta-unsaturated ketone
Vinylogous acid
Acryloyl-group
Enone
Secondary alcohol
Ketone
Organoheterocyclic compound
Dialkyl ether
Oxacycle
Ether
Organic oxide
Organic oxygen compound
Organooxygen compound
Alcohol
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Chalcones and dihydrochalcones (LMPK12120261 )

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	3.83	ALOGPS
logP	4.51	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	7.02	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.45 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	125.98 m³·mol⁻¹	ChemAxon
Polarizability	49.08 Å³	ChemAxon
Number of Rings	4	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

C00007104

Chemspider ID

24845982

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15735847

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Derrichalcone (NP0054796)

MOL for NP0054796 (Derrichalcone)

3D MOL for NP0054796 (Derrichalcone)

3D SDF for NP0054796 (Derrichalcone)

3D-SDF for NP0054796 (Derrichalcone)

PDB for NP0054796 (Derrichalcone)

3D PDB for NP0054796 (Derrichalcone)

SMILES for NP0054796 (Derrichalcone)

INCHI for NP0054796 (Derrichalcone)

Structure for NP0054796 (Derrichalcone)

3D Structure for NP0054796 (Derrichalcone)