NP-MRD: Showing NP-Card for Didymocalyxin B (NP0060761)

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Record Information

Version

2.0

Created at

2022-04-28 05:45:13 UTC

Updated at

2022-04-28 05:45:13 UTC

NP-MRD ID

NP0060761

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Didymocalyxin B

Description

Didymocalyxin b 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, didymocalyxin b is considered to be a flavonoid. Didymocalyxin B is found in Didymocarpus leucocalyx. Based on a literature review very few articles have been published on Didymocalyxin b.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282207452D          

 35 38  0  0  0  0            999 V2000
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.5422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -1.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0470   -2.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990   -1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3441   -0.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371   -0.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  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
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
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 23 24  2  0  0  0  0
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 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
  3 31  1  0  0  0  0
 31 32  1  0  0  0  0
  2 33  1  0  0  0  0
 33 34  1  0  0  0  0
  1 35  1  0  0  0  0
M  END

     RDKit          3D

 57 60  0  0  0  0  0  0  0  0999 V2000
    2.0353   -4.1023    0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7151   -3.2153   -0.9666 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1980   -1.9640   -0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1067   -0.9095   -0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4310   -1.2752   -0.5954 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7362    0.3610   -0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6145    1.4611    0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9079    2.5860    0.3453 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9995    1.7077    0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1068    1.0748   -0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4604    1.6780   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7067    2.9894    0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0167    3.4834    0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1042    2.6713    0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8555    1.3508   -0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5626    0.8774   -0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3436    0.5874   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5561   -0.4372   -0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1512   -1.7096   -0.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9566   -2.8252   -0.7511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1598   -3.7528    0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9154    0.1475   -0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0483   -0.4470   -0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1291   -1.7502   -0.7949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3318    0.2716   -0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4885   -0.3167   -0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7937    0.2979   -0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9674   -0.3865   -0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2146    0.1729   -0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3305    1.4634    0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1832    2.1525    0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9140    1.5790    0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7112    1.5613    0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6074    2.3943    0.4481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3479    1.7598    0.2352 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6648   -3.7509    1.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1320   -4.1627    0.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5964   -5.1129   -0.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8188   -2.1446   -0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2293    2.8138    0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0764    0.0467   -0.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9092    3.6709    0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1635    4.5386    0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1085    3.0808    0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7012    0.7058   -0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3760   -0.1818   -0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6934   -3.3640    1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7507   -4.7584    0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2366   -3.9263    0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7875   -2.3842   -0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3233    1.2618    0.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4271   -1.3477   -0.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8893   -1.3969   -0.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1104   -0.4099   -0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3121    1.9244    0.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0531    2.1879    0.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 20  1  0
 20 19  1  0
 19 18  2  0
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 35 33  1  0
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 31 32  2  0
 17  6  2  0
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 11 12  2  0
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  6  4  1  0
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  4  3  2  0
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  2  1  1  0
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 22 18  1  0
 32 27  1  0
 16 11  1  0
 21 47  1  0
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 14 44  1  0
 15 45  1  0
 16 46  1  0
  5 39  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
M  END


  Mrv1652304282207452D          

 35 38  0  0  0  0            999 V2000
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.5422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -1.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0470   -2.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990   -1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3441   -0.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371   -0.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    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
  6  7  1  0  0  0  0
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  7  9  1  0  0  0  0
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  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  4 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
 23 24  2  0  0  0  0
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 25 26  2  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
  3 31  1  0  0  0  0
 31 32  1  0  0  0  0
  2 33  1  0  0  0  0
 33 34  1  0  0  0  0
  1 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0060761

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C2C(OC(=O)\C2=C(\O)/C=C/C2=CC=CC=C2)=C(C(=O)\C=C\C2=CC=CC=C2)C(O)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C28H22O7/c1-33-26-23-21(19(29)15-13-17-9-5-3-6-10-17)28(32)35-25(23)22(24(31)27(26)34-2)20(30)16-14-18-11-7-4-8-12-18/h3-16,29,31H,1-2H3/b15-13+,16-14+,21-19+

> <INCHI_KEY>
SYJASFPLLHXQRX-VZZMMMTHSA-N

> <FORMULA>
C28H22O7

> <MOLECULAR_WEIGHT>
470.477

> <EXACT_MASS>
470.136553048

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
50.27215855127106

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-6-hydroxy-3-[(2E)-1-hydroxy-3-phenylprop-2-en-1-ylidene]-4,5-dimethoxy-7-[(2E)-3-phenylprop-2-enoyl]-2,3-dihydro-1-benzofuran-2-one

> <ALOGPS_LOGP>
4.47

> <JCHEM_LOGP>
5.672654491666668

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.62718716801147

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.889237340236597

> <JCHEM_PKA_STRONGEST_BASIC>
-4.659049200405893

> <JCHEM_POLAR_SURFACE_AREA>
102.29000000000002

> <JCHEM_REFRACTIVITY>
133.9379

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
didymocalyxin B

> <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       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.924   5.923   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.590   6.693   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.258   6.693   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.258   8.233   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.591   9.003   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.591  10.543   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.925  11.313   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.259  10.543   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.259   9.003   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.925   8.233   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.320   2.843   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.680  -1.012   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.143  -0.188   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.333  -1.652   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.839  -1.973   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.315  -3.437   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.821  -3.757   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.852  -2.613   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.376  -1.148   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.869  -0.828   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.924  -0.237   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.258  -1.007   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       7.591   1.303   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.591  -0.237   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.591   4.383   0.000  0.00  0.00           O+0
CONECT    1    2    6   35                                                  
CONECT    2    1    3   33                                                  
CONECT    3    2    4   31                                                  
CONECT    4    3    5   20                                                  
CONECT    5    4    6   17                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17    5   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18    4   21                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31    3   32                                                       
CONECT   32   31                                                            
CONECT   33    2   34                                                       
CONECT   34   33                                                            
CONECT   35    1                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₂₂O₇

Average Mass

470.4770 Da

Monoisotopic Mass

470.13655 Da

IUPAC Name

(3E)-6-hydroxy-3-[(2E)-1-hydroxy-3-phenylprop-2-en-1-ylidene]-4,5-dimethoxy-7-[(2E)-3-phenylprop-2-enoyl]-2,3-dihydro-1-benzofuran-2-one

Traditional Name

didymocalyxin B

CAS Registry Number

Not Available

SMILES

COC1=C2C(OC(=O)\C2=C(\O)/C=C/C2=CC=CC=C2)=C(C(=O)\C=C\C2=CC=CC=C2)C(O)=C1OC

InChI Identifier

InChI=1S/C28H22O7/c1-33-26-23-21(19(29)15-13-17-9-5-3-6-10-17)28(32)35-25(23)22(24(31)27(26)34-2)20(30)16-14-18-11-7-4-8-12-18/h3-16,29,31H,1-2H3/b15-13+,16-14+,21-19+

InChI Key

SYJASFPLLHXQRX-VZZMMMTHSA-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
Didymocarpus leucocalyx	Plant	KNApSAcK

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
Cinnamic acid or derivatives
Coumaran
Benzofuran
Phenol ether
Styrene
Aryl ketone
Anisole
Alkyl aryl ether
Phenol
Benzenoid
Monocyclic benzene moiety
Enone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Acryloyl-group
Alpha,beta-unsaturated ketone
Vinylogous acid
Carboxylic acid ester
Ketone
Lactone
Monocarboxylic acid or derivatives
Enol
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Ether
Organooxygen compound
Organic oxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Chalcones and dihydrochalcones (LMPK12120331 )

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	4.47	ALOGPS
logP	5.67	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	6.89	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.29 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	133.94 m³·mol⁻¹	ChemAxon
Polarizability	50.27 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00014583

Chemspider ID

24846009

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54711079

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Didymocalyxin B (NP0060761)

MOL for NP0060761 (Didymocalyxin B)

3D MOL for NP0060761 (Didymocalyxin B)

3D SDF for NP0060761 (Didymocalyxin B)

3D-SDF for NP0060761 (Didymocalyxin B)

PDB for NP0060761 (Didymocalyxin B)

3D PDB for NP0060761 (Didymocalyxin B)

SMILES for NP0060761 (Didymocalyxin B)

INCHI for NP0060761 (Didymocalyxin B)

Structure for NP0060761 (Didymocalyxin B)

3D Structure for NP0060761 (Didymocalyxin B)