NP-MRD: Showing NP-Card for 2,2',4'-trihydroxy-6'-methoxy-3',5'-dimethylchalcone (NP0027951)

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Record Information

Version

2.0

Created at

2021-06-19 19:58:01 UTC

Updated at

2021-06-29 23:54:25 UTC

NP-MRD ID

NP0027951

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,2',4'-trihydroxy-6'-methoxy-3',5'-dimethylchalcone

Provided By

JEOL Database JEOL Logo

Description

1-(2,4-Dihydroxy-6-methoxy-3,5-dimethylphenyl)-3-(2-hydroxyphenyl)prop-2-en-1-one 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. 1-(2,4-Dihydroxy-6-methoxy-3,5-dimethylphenyl)-3-(2-hydroxyphenyl)prop-2-en-1-one is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. 2,2',4'-trihydroxy-6'-methoxy-3',5'-dimethylchalcone is found in Psorothamnus polydenius and Syzygium nervosum. 2,2',4'-trihydroxy-6'-methoxy-3',5'-dimethylchalcone was first documented in 2005 (PMID: 15679330). Based on a literature review very few articles have been published on 1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)-3-(2-hydroxyphenyl)prop-2-en-1-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192121583D          

 41 42  0  0  0  0            999 V2000
    2.9825   -0.7157    2.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5158   -0.8760    1.4537 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2436   -1.3968    1.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0888   -2.7911    1.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2802   -3.7049    1.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2071   -3.3304    1.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3076   -4.6971    1.3971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3446   -2.5167    1.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7232   -3.1114    1.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1591   -1.1247    1.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2813   -0.3396    1.7406 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1230   -0.5532    1.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337    0.9268    1.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716    1.6009    2.1092 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2478    1.5519    0.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    2.8650    0.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4778    3.5546   -0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7979    3.0830   -0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7538    3.7510   -1.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4042    4.9028   -1.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0990    5.3867   -1.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451    4.7157   -0.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8847    5.2501   -0.8858 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9957   -0.3059    2.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3568   -0.0103    3.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0283   -1.6769    3.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0722   -4.5330    0.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5401   -4.1100    2.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1540   -3.1856    0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2393   -4.9613    1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7527   -3.8518    2.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9969   -3.5923    0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4938   -2.3699    1.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9986    0.5709    1.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7521    0.9256   -0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9785    3.4828    1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0991    2.1963    0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729    3.3752   -1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1468    5.4254   -2.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8211    6.2840   -2.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2771    4.6224   -0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0
 17 18  2  0  0  0  0
  4  6  1  0  0  0  0
 18 19  1  0  0  0  0
  6  8  2  0  0  0  0
 19 20  2  0  0  0  0
 12 13  1  0  0  0  0
 20 21  1  0  0  0  0
 10 12  2  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 13 14  2  0  0  0  0
  6  7  1  0  0  0  0
 10 11  1  0  0  0  0
 13 15  1  0  0  0  0
  8  9  1  0  0  0  0
 12  3  1  0  0  0  0
  4  5  1  0  0  0  0
 15 16  2  0  0  0  0
  3  2  1  0  0  0  0
  8 10  1  0  0  0  0
  2  1  1  0  0  0  0
 16 17  1  0  0  0  0
 22 23  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
  7 30  1  0  0  0  0
 11 34  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  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
 23 41  1  0  0  0  0
M  END

     RDKit          3D

 41 42  0  0  0  0  0  0  0  0999 V2000
    2.9825   -0.7157    2.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5158   -0.8760    1.4537 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2436   -1.3968    1.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0888   -2.7911    1.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2802   -3.7049    1.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2071   -3.3304    1.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3076   -4.6971    1.3971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3446   -2.5167    1.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7232   -3.1114    1.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1591   -1.1247    1.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2813   -0.3396    1.7406 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1230   -0.5532    1.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337    0.9268    1.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716    1.6009    2.1092 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2478    1.5519    0.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    2.8650    0.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4778    3.5546   -0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7979    3.0830   -0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7538    3.7510   -1.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4042    4.9028   -1.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0990    5.3867   -1.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451    4.7157   -0.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8847    5.2501   -0.8858 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9957   -0.3059    2.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3568   -0.0103    3.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0283   -1.6769    3.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0722   -4.5330    0.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5401   -4.1100    2.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1540   -3.1856    0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2393   -4.9613    1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7527   -3.8518    2.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9969   -3.5923    0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4938   -2.3699    1.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9986    0.5709    1.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7521    0.9256   -0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9785    3.4828    1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0991    2.1963    0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729    3.3752   -1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1468    5.4254   -2.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8211    6.2840   -2.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2771    4.6224   -0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0
 17 18  2  0
  4  6  1  0
 18 19  1  0
  6  8  2  0
 19 20  2  0
 12 13  1  0
 20 21  1  0
 10 12  2  0
 21 22  2  0
 22 17  1  0
 13 14  2  0
  6  7  1  0
 10 11  1  0
 13 15  1  0
  8  9  1  0
 12  3  1  0
  4  5  1  0
 15 16  2  0
  3  2  1  0
  8 10  1  0
  2  1  1  0
 16 17  1  0
 22 23  1  0
 15 35  1  0
 16 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
  7 30  1  0
 11 34  1  0
  9 31  1  0
  9 32  1  0
  9 33  1  0
  5 27  1  0
  5 28  1  0
  5 29  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
 23 41  1  0
M  END


  Mrv1652306192121583D          

 41 42  0  0  0  0            999 V2000
    2.9825   -0.7157    2.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5158   -0.8760    1.4537 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2436   -1.3968    1.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0888   -2.7911    1.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2802   -3.7049    1.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2071   -3.3304    1.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3076   -4.6971    1.3971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3446   -2.5167    1.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7232   -3.1114    1.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1591   -1.1247    1.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2813   -0.3396    1.7406 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1230   -0.5532    1.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337    0.9268    1.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716    1.6009    2.1092 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2478    1.5519    0.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    2.8650    0.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4778    3.5546   -0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7979    3.0830   -0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7538    3.7510   -1.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4042    4.9028   -1.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0990    5.3867   -1.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451    4.7157   -0.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8847    5.2501   -0.8858 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9957   -0.3059    2.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3568   -0.0103    3.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0283   -1.6769    3.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0722   -4.5330    0.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5401   -4.1100    2.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1540   -3.1856    0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2393   -4.9613    1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7527   -3.8518    2.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9969   -3.5923    0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4938   -2.3699    1.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9986    0.5709    1.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7521    0.9256   -0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9785    3.4828    1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0991    2.1963    0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729    3.3752   -1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1468    5.4254   -2.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8211    6.2840   -2.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2771    4.6224   -0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0
 17 18  2  0  0  0  0
  4  6  1  0  0  0  0
 18 19  1  0  0  0  0
  6  8  2  0  0  0  0
 19 20  2  0  0  0  0
 12 13  1  0  0  0  0
 20 21  1  0  0  0  0
 10 12  2  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 13 14  2  0  0  0  0
  6  7  1  0  0  0  0
 10 11  1  0  0  0  0
 13 15  1  0  0  0  0
  8  9  1  0  0  0  0
 12  3  1  0  0  0  0
  4  5  1  0  0  0  0
 15 16  2  0  0  0  0
  3  2  1  0  0  0  0
  8 10  1  0  0  0  0
  2  1  1  0  0  0  0
 16 17  1  0  0  0  0
 22 23  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
  7 30  1  0  0  0  0
 11 34  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  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
 23 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0027951

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C([H])C([H])=C1\C([H])=C(/[H])C(=O)C1=C(O[H])C(=C(O[H])C(=C1OC([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H18O5/c1-10-16(21)11(2)18(23-3)15(17(10)22)14(20)9-8-12-6-4-5-7-13(12)19/h4-9,19,21-22H,1-3H3/b9-8+

> <INCHI_KEY>
SPWBEELZNSXNME-CMDGGOBGSA-N

> <FORMULA>
C18H18O5

> <MOLECULAR_WEIGHT>
314.337

> <EXACT_MASS>
314.11542368

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
33.333174886964635

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)-3-(2-hydroxyphenyl)prop-2-en-1-one

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
4.498800857

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.814689615091766

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.9765680370703445

> <JCHEM_PKA_STRONGEST_BASIC>
-4.880987300419492

> <JCHEM_POLAR_SURFACE_AREA>
86.99

> <JCHEM_REFRACTIVITY>
89.3653

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)-3-(2-hydroxyphenyl)prop-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 41 42  0  0  0  0  0  0  0  0999 V2000
    2.9825   -0.7157    2.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5158   -0.8760    1.4537 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2436   -1.3968    1.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0888   -2.7911    1.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2802   -3.7049    1.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2071   -3.3304    1.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3076   -4.6971    1.3971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3446   -2.5167    1.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7232   -3.1114    1.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1591   -1.1247    1.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2813   -0.3396    1.7406 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1230   -0.5532    1.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337    0.9268    1.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716    1.6009    2.1092 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2478    1.5519    0.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    2.8650    0.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4778    3.5546   -0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7979    3.0830   -0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7538    3.7510   -1.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4042    4.9028   -1.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0990    5.3867   -1.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451    4.7157   -0.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8847    5.2501   -0.8858 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9957   -0.3059    2.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3568   -0.0103    3.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0283   -1.6769    3.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0722   -4.5330    0.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5401   -4.1100    2.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1540   -3.1856    0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2393   -4.9613    1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7527   -3.8518    2.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9969   -3.5923    0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4938   -2.3699    1.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9986    0.5709    1.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7521    0.9256   -0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9785    3.4828    1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0991    2.1963    0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729    3.3752   -1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1468    5.4254   -2.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8211    6.2840   -2.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2771    4.6224   -0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0
 17 18  2  0
  4  6  1  0
 18 19  1  0
  6  8  2  0
 19 20  2  0
 12 13  1  0
 20 21  1  0
 10 12  2  0
 21 22  2  0
 22 17  1  0
 13 14  2  0
  6  7  1  0
 10 11  1  0
 13 15  1  0
  8  9  1  0
 12  3  1  0
  4  5  1  0
 15 16  2  0
  3  2  1  0
  8 10  1  0
  2  1  1  0
 16 17  1  0
 22 23  1  0
 15 35  1  0
 16 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
  7 30  1  0
 11 34  1  0
  9 31  1  0
  9 32  1  0
  9 33  1  0
  5 27  1  0
  5 28  1  0
  5 29  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
 23 41  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       2.982  -0.716   2.797  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.516  -0.876   1.454  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.244  -1.397   1.452  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.089  -2.791   1.368  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.280  -3.705   1.248  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.207  -3.330   1.448  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.308  -4.697   1.397  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.345  -2.517   1.588  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.723  -3.111   1.696  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.159  -1.125   1.610  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.281  -0.340   1.741  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.123  -0.553   1.504  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.234   0.927   1.468  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.572   1.601   2.109  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.248   1.552   0.581  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.499   2.865   0.687  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.478   3.555  -0.164  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.798   3.083  -0.235  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.754   3.751  -1.006  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.404   4.903  -1.708  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.099   5.387  -1.642  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.145   4.716  -0.878  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.885   5.250  -0.886  0.00  0.00           O+0
HETATM   24  H   UNK     0       3.996  -0.306   2.751  0.00  0.00           H+0
HETATM   25  H   UNK     0       2.357  -0.010   3.355  0.00  0.00           H+0
HETATM   26  H   UNK     0       3.028  -1.677   3.320  0.00  0.00           H+0
HETATM   27  H   UNK     0       2.072  -4.533   0.562  0.00  0.00           H+0
HETATM   28  H   UNK     0       2.540  -4.110   2.231  0.00  0.00           H+0
HETATM   29  H   UNK     0       3.154  -3.186   0.842  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.239  -4.961   1.351  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.753  -3.852   2.502  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.997  -3.592   0.751  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.494  -2.370   1.925  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.999   0.571   1.983  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.752   0.926  -0.146  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.979   3.483   1.416  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.099   2.196   0.318  0.00  0.00           H+0
HETATM   38  H   UNK     0       5.773   3.375  -1.052  0.00  0.00           H+0
HETATM   39  H   UNK     0       5.147   5.425  -2.305  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.821   6.284  -2.188  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.277   4.622  -0.461  0.00  0.00           H+0
CONECT    1    2   24   25   26                                             
CONECT    2    3    1                                                       
CONECT    3    4   12    2                                                  
CONECT    4    3    6    5                                                  
CONECT    5    4   27   28   29                                             
CONECT    6    4    8    7                                                  
CONECT    7    6   30                                                       
CONECT    8    6    9   10                                                  
CONECT    9    8   31   32   33                                             
CONECT   10   12   11    8                                                  
CONECT   11   10   34                                                       
CONECT   12   13   10    3                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   35                                                  
CONECT   16   15   17   36                                                  
CONECT   17   18   22   16                                                  
CONECT   18   17   19   37                                                  
CONECT   19   18   20   38                                                  
CONECT   20   19   21   39                                                  
CONECT   21   20   22   40                                                  
CONECT   22   21   17   23                                                  
CONECT   23   22   41                                                       
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    5                                                            
CONECT   28    5                                                            
CONECT   29    5                                                            
CONECT   30    7                                                            
CONECT   31    9                                                            
CONECT   32    9                                                            
CONECT   33    9                                                            
CONECT   34   11                                                            
CONECT   35   15                                                            
CONECT   36   16                                                            
CONECT   37   18                                                            
CONECT   38   19                                                            
CONECT   39   20                                                            
CONECT   40   21                                                            
CONECT   41   23                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   84    0
END

RDKit          3D

41 42  0  0  0  0  0  0  0  0999 V2000
    2.9825   -0.7157    2.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5158   -0.8760    1.4537 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2436   -1.3968    1.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0888   -2.7911    1.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2802   -3.7049    1.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2071   -3.3304    1.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3076   -4.6971    1.3971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3446   -2.5167    1.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7232   -3.1114    1.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1591   -1.1247    1.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2813   -0.3396    1.7406 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1230   -0.5532    1.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337    0.9268    1.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716    1.6009    2.1092 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2478    1.5519    0.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    2.8650    0.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4778    3.5546   -0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7979    3.0830   -0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7538    3.7510   -1.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4042    4.9028   -1.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0990    5.3867   -1.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451    4.7157   -0.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8847    5.2501   -0.8858 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9957   -0.3059    2.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3568   -0.0103    3.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0283   -1.6769    3.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0722   -4.5330    0.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5401   -4.1100    2.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1540   -3.1856    0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2393   -4.9613    1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7527   -3.8518    2.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9969   -3.5923    0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4938   -2.3699    1.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9986    0.5709    1.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7521    0.9256   -0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9785    3.4828    1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0991    2.1963    0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729    3.3752   -1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1468    5.4254   -2.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8211    6.2840   -2.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2771    4.6224   -0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0
 17 18  2  0
  4  6  1  0
 18 19  1  0
  6  8  2  0
 19 20  2  0
 12 13  1  0
 20 21  1  0
 10 12  2  0
 21 22  2  0
 22 17  1  0
 13 14  2  0
  6  7  1  0
 10 11  1  0
 13 15  1  0
  8  9  1  0
 12  3  1  0
  4  5  1  0
 15 16  2  0
  3  2  1  0
  8 10  1  0
  2  1  1  0
 16 17  1  0
 22 23  1  0
 15 35  1  0
 16 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
  7 30  1  0
 11 34  1  0
  9 31  1  0
  9 32  1  0
  9 33  1  0
  5 27  1  0
  5 28  1  0
  5 29  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
 23 41  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₁₈H₁₈O₅

Average Mass

314.3370 Da

Monoisotopic Mass

314.11542 Da

IUPAC Name

(2E)-1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)-3-(2-hydroxyphenyl)prop-2-en-1-one

Traditional Name

(2E)-1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)-3-(2-hydroxyphenyl)prop-2-en-1-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C([H])C([H])=C1\C([H])=C(/[H])C(=O)C1=C(O[H])C(=C(O[H])C(=C1OC([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C18H18O5/c1-10-16(21)11(2)18(23-3)15(17(10)22)14(20)9-8-12-6-4-5-7-13(12)19/h4-9,19,21-22H,1-3H3/b9-8+

InChI Key

SPWBEELZNSXNME-CMDGGOBGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

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

Not Available

Species

Species of Origin

Species Name	Source	Reference
Psorothamnus polydenius	JEOL database	Salem, M. M., et al, J. Nat. Prod. 68, 108 (2005)
Syzygium nervosum	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

Not Available

Substituents

Not Available

Molecular Framework

Aromatic homomonocyclic 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	3.28	ALOGPS
logP	4.5	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	7.98	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	89.37 m³·mol⁻¹	ChemAxon
Polarizability	33.33 Å³	ChemAxon
Number of Rings	2	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

HMDB0126601

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB085470

KNApSAcK ID

Not Available

Chemspider ID

9946086

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11771403

PDB ID

Not Available

ChEBI ID

66265

Good Scents ID

Not Available

References

General References

Salem MM, Werbovetz KA: Antiprotozoal compounds from Psorothamnus polydenius. J Nat Prod. 2005 Jan;68(1):108-11. doi: 10.1021/np049682k. [PubMed:15679330 ]
Salem, M. M., et al. (2005). Salem, M. M., et al, J. Nat. Prod. 68, 108 (2005). J. Nat. Prod..

Showing NP-Card for 2,2',4'-trihydroxy-6'-methoxy-3',5'-dimethylchalcone (NP0027951)

MOL for NP0027951 (2,2',4'-trihydroxy-6'-methoxy-3',5'-dimethylchalcone)

3D MOL for NP0027951 (2,2',4'-trihydroxy-6'-methoxy-3',5'-dimethylchalcone)

3D SDF for NP0027951 (2,2',4'-trihydroxy-6'-methoxy-3',5'-dimethylchalcone)

3D-SDF for NP0027951 (2,2',4'-trihydroxy-6'-methoxy-3',5'-dimethylchalcone)

PDB for NP0027951 (2,2',4'-trihydroxy-6'-methoxy-3',5'-dimethylchalcone)

3D PDB for NP0027951 (2,2',4'-trihydroxy-6'-methoxy-3',5'-dimethylchalcone)

SMILES for NP0027951 (2,2',4'-trihydroxy-6'-methoxy-3',5'-dimethylchalcone)

INCHI for NP0027951 (2,2',4'-trihydroxy-6'-methoxy-3',5'-dimethylchalcone)

Structure for NP0027951 (2,2',4'-trihydroxy-6'-methoxy-3',5'-dimethylchalcone)

3D Structure for NP0027951 (2,2',4'-trihydroxy-6'-methoxy-3',5'-dimethylchalcone)