NP-MRD: Showing NP-Card for Tunicatachalcone (NP0060765)

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Record Information

Version

2.0

Created at

2022-04-28 05:45:38 UTC

Updated at

2022-04-28 05:45:38 UTC

NP-MRD ID

NP0060765

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tunicatachalcone

Description

Tunicatachalcone belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. Thus, tunicatachalcone is considered to be a flavonoid. Tunicatachalcone is found in Tephrosia tunicata. Tunicatachalcone was first documented in 2006 (PMID: 17971755). Based on a literature review very few articles have been published on Tunicatachalcone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282207452D          

 30 31  0  0  0  0            999 V2000
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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   -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
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4706   -1.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6461   -1.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2588   -0.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4343   -0.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6959   -0.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2452   -1.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0697   -1.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4570   -0.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2815   -0.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0198   -0.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  4 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  2  0  0  0  0
 16 19  1  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
 16 24  1  0  0  0  0
 24 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
  2 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END

     RDKit          3D

 60 61  0  0  0  0  0  0  0  0999 V2000
    0.3694    0.1769   -5.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7849    0.7318   -4.1144 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0594    0.7444   -2.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2274    1.0124   -2.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0561    1.0385   -1.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1469    1.6330   -1.7948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6081    0.3670   -0.5381 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9307   -1.1229   -0.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5279   -1.9148    0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4239   -2.6010    1.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0178   -3.3973    2.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8584   -2.6276    0.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2741    0.8300    0.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1225    2.2380    1.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1068    3.0611    1.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8878    4.5072    1.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5063    2.5578    1.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1042    0.4921   -0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4047    0.6125    0.7132 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6848    0.4682   -1.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9723    0.2001   -1.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6582    0.2121   -2.7871 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6999   -0.0931   -0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0132   -0.3311   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802   -0.6391    0.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2221   -0.8686    0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0957   -1.1666    1.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6389   -1.2430    2.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3111   -1.0194    3.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4458   -0.7194    1.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614    0.7004   -5.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2929   -0.9107   -5.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1496    0.4592   -6.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7434    1.2272   -3.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3462   -1.5054   -1.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9972   -1.2677   -0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4826   -1.9317    0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7927   -4.4369    1.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8707   -3.4806    3.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1614   -2.9658    2.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8685   -3.0082   -0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3302   -1.6257    0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4298   -3.3301    1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8425    0.2326    1.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3502    0.5549    0.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1049    2.6482    1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1759    5.0925    0.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8406    4.7295    1.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5705    4.8310    2.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7677    2.3018    0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5233    1.6241    1.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2129    3.3174    1.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9315   -0.6956   -3.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741   -0.1473    0.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4526   -0.2865   -1.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6214   -0.8167   -0.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1515   -1.3476    1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3046   -1.4753    3.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9437   -1.0765    4.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4087   -0.5501    2.1945 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  2  0
  5  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
  7 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 15 17  1  0
  7 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 20  3  1  0
 30 25  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
 11 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 16 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 17 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
 30 60  1  0
M  END


  Mrv1652304282207452D          

 30 31  0  0  0  0            999 V2000
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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   -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
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4706   -1.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6461   -1.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2588   -0.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4343   -0.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6959   -0.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2452   -1.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0697   -1.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4570   -0.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2815   -0.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0198   -0.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  4 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  2  0  0  0  0
 16 19  1  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
 16 24  1  0  0  0  0
 24 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
  2 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0060765

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=O)C(CC=C(C)C)(CC=C(C)C)C(=O)\C1=C(\O)/C=C/C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H30O4/c1-18(2)13-15-26(16-14-19(3)4)23(28)17-22(30-5)24(25(26)29)21(27)12-11-20-9-7-6-8-10-20/h6-14,17,27H,15-16H2,1-5H3/b12-11+,24-21+

> <INCHI_KEY>
FHECBCWIVGBBEG-SZFOBQCWSA-N

> <FORMULA>
C26H30O4

> <MOLECULAR_WEIGHT>
406.522

> <EXACT_MASS>
406.214409446

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
45.454565805135545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6E)-6-[(2E)-1-hydroxy-3-phenylprop-2-en-1-ylidene]-5-methoxy-2,2-bis(3-methylbut-2-en-1-yl)cyclohex-4-ene-1,3-dione

> <ALOGPS_LOGP>
4.59

> <JCHEM_LOGP>
5.700822074666667

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.517840379875201

> <JCHEM_PKA_STRONGEST_BASIC>
-4.849416944061629

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
126.51340000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tunicatachalcone

> <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       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.612  -3.260   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.073  -3.207   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.350  -1.847   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.811  -1.793   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.166  -0.541   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.058  -3.260   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.597  -3.207   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.320  -1.847   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.859  -1.793   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.504  -0.541   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
CONECT    1    2   17                                                       
CONECT    2    1    3   29                                                  
CONECT    3    2    4   14                                                  
CONECT    4    3    5   13                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13    4                                                            
CONECT   14    3   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   19   24                                             
CONECT   17   16    1   18                                                  
CONECT   18   17                                                            
CONECT   19   16   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   16   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29    2   30                                                       
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₀O₄

Average Mass

406.5220 Da

Monoisotopic Mass

406.21441 Da

IUPAC Name

(6E)-6-[(2E)-1-hydroxy-3-phenylprop-2-en-1-ylidene]-5-methoxy-2,2-bis(3-methylbut-2-en-1-yl)cyclohex-4-ene-1,3-dione

Traditional Name

tunicatachalcone

CAS Registry Number

Not Available

SMILES

COC1=CC(=O)C(CC=C(C)C)(CC=C(C)C)C(=O)\C1=C(\O)/C=C/C1=CC=CC=C1

InChI Identifier

InChI=1S/C26H30O4/c1-18(2)13-15-26(16-14-19(3)4)23(28)17-22(30-5)24(25(26)29)21(27)12-11-20-9-7-6-8-10-20/h6-14,17,27H,15-16H2,1-5H3/b12-11+,24-21+

InChI Key

FHECBCWIVGBBEG-SZFOBQCWSA-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
Tephrosia tunicata	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Styrenes

Direct Parent

Styrenes

Alternative Parents

Substituents

Styrene
Quinone
M-benzoquinone
Cyclohexenone
Vinylogous ester
Vinylogous acid
Cyclic ketone
Ketone
Enol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Chalcones and dihydrochalcones (LMPK12120413 )

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	4.59	ALOGPS
logP	5.7	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	9.52	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	126.51 m³·mol⁻¹	ChemAxon
Polarizability	45.45 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	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

C00014587

Chemspider ID

24846054

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

42607661

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yin H, Zhang S, Wu J, Nan H, Long L, Yang J, Li Q: Pongaflavanol: a prenylated flavonoid from Pongamia pinnata with a modified ring A. Molecules. 2006 Oct 20;11(10):786-91. doi: 10.3390/11100786. [PubMed:17971755 ]

Showing NP-Card for Tunicatachalcone (NP0060765)

MOL for NP0060765 (Tunicatachalcone)

3D MOL for NP0060765 (Tunicatachalcone)

3D SDF for NP0060765 (Tunicatachalcone)

3D-SDF for NP0060765 (Tunicatachalcone)

PDB for NP0060765 (Tunicatachalcone)

3D PDB for NP0060765 (Tunicatachalcone)

SMILES for NP0060765 (Tunicatachalcone)

INCHI for NP0060765 (Tunicatachalcone)

Structure for NP0060765 (Tunicatachalcone)

3D Structure for NP0060765 (Tunicatachalcone)