NP-MRD: Showing NP-Card for Taccabulin B (NP0043987)

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Record Information

Version

1.0

Created at

2021-06-22 17:44:10 UTC

Updated at

2021-06-22 17:44:10 UTC

NP-MRD ID

NP0043987

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Taccabulin B

Description

Taccabulin B belongs to the class of organic compounds known as retro-dihydrochalcones. These are a form of normal dihydrochalcones that are structurally distinguished by the lack of oxygen functionalities at the C2'- and C6'-positions. Taccabulin B is found in integrifolia and Tacca chantrieri. It was first documented in 2013 (PMID: 24303844). Based on a literature review very few articles have been published on Taccabulin B (PMID: 34154041) (PMID: 34154040) (PMID: 34154039) (PMID: 34154038).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652306222119442D          

 28 29  0  0  0  0            999 V2000
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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
    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
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    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
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    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
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  0  0  0  0
  4 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

NP0043987
     RDKit          3D

 54 55  0  0  0  0  0  0  0  0999 V2000
    5.7933   -0.4647   -3.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9863   -0.2296   -1.8167 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9011   -0.2579   -0.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6131   -0.5090   -1.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5683   -0.5252   -0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7767   -0.2913    0.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6892   -0.3086    1.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9401   -0.0585    3.0560 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3073   -0.6122    1.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4328    0.6228    0.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8133    0.2034    0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7863   -0.0689    1.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0341   -0.4569    1.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3227   -0.2945   -1.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6010   -0.4109   -2.5826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0986    0.7600   -3.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0605    0.0969   -0.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0779    0.3722   -1.7693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8148    1.6109   -2.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0637   -0.0397    1.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1244   -0.0225    0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4141    0.2294    0.8093 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6514    0.4681    2.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6957   -1.5170   -3.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9370    0.1321   -3.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7101   -0.0773   -3.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4301   -0.6932   -2.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5520   -0.7282   -0.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2069   -1.0730    2.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4594    1.3497    1.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0926    1.0900    0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9864   -1.2013    3.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1028   -0.3013    4.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3254    0.5335    3.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2108    0.8277   -3.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6974    1.6702   -2.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9047    0.7737   -4.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2696    1.5816   -2.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8919    2.4607   -1.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730    1.7730   -3.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2586    0.1443    2.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7283    0.5626    2.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1039    1.3821    2.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2336   -0.3519    2.8144 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
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
 23 24  1  0
  6 25  1  0
 25 26  2  0
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 27 28  1  0
 26  3  1  0
 22 11  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  5 33  1  0
  9 34  1  0
  9 35  1  0
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 10 37  1  0
 14 38  1  0
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 15 41  1  0
 18 42  1  0
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 21 45  1  0
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 21 47  1  0
 24 48  1  0
 24 49  1  0
 24 50  1  0
 25 51  1  0
 28 52  1  0
 28 53  1  0
 28 54  1  0
M  END


  Mrv1652306222119442D          

 28 29  0  0  0  0            999 V2000
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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
    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
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    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
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 16 17  1  0  0  0  0
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 19 20  1  0  0  0  0
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 23 24  1  0  0  0  0
 14 25  1  0  0  0  0
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  4 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043987

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(OC)=C(OC)C(OC)=C1CCC(=O)C1=CC(OC)=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O7/c1-23-16-10-7-13(11-18(16)25-3)15(22)9-8-14-17(24-2)12-19(26-4)21(28-6)20(14)27-5/h7,10-12H,8-9H2,1-6H3

> <INCHI_KEY>
FVLFHSKECDSNRA-UHFFFAOYSA-N

> <FORMULA>
C21H26O7

> <MOLECULAR_WEIGHT>
390.432

> <EXACT_MASS>
390.167853177

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
41.76300233764215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3,4-dimethoxyphenyl)-3-(2,3,4,6-tetramethoxyphenyl)propan-1-one

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
2.8637742253333327

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.108356834028623

> <JCHEM_PKA_STRONGEST_BASIC>
-4.127044999952482

> <JCHEM_POLAR_SURFACE_AREA>
72.45000000000002

> <JCHEM_REFRACTIVITY>
104.56289999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3,4-dimethoxyphenyl)-3-(2,3,4,6-tetramethoxyphenyl)propan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

NP0043987
     RDKit          3D

 54 55  0  0  0  0  0  0  0  0999 V2000
    5.7933   -0.4647   -3.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9863   -0.2296   -1.8167 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9011   -0.2579   -0.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6131   -0.5090   -1.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5683   -0.5252   -0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7767   -0.2913    0.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6892   -0.3086    1.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9401   -0.0585    3.0560 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3073   -0.6122    1.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4328    0.6228    0.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8133    0.2034    0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7863   -0.0689    1.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5018   -0.2308    3.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0341   -0.4569    1.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3367   -0.5803   -0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6003   -0.9733   -0.7393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5869   -1.2509    0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3227   -0.2945   -1.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6010   -0.4109   -2.5826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0986    0.7600   -3.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0605    0.0969   -0.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0779    0.3722   -1.7693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8148    1.6109   -2.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0637   -0.0397    1.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1244   -0.0225    0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4141    0.2294    0.8093 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6514    0.4681    2.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6957   -1.5170   -3.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9370    0.1321   -3.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7101   -0.0773   -3.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4301   -0.6932   -2.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5520   -0.7282   -0.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2906   -1.3845    0.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2069   -1.0730    2.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4594    1.3497    1.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0926    1.0900    0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9864   -1.2013    3.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1028   -0.3013    4.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3254    0.5335    3.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8212   -0.6786    1.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8123   -0.3695    0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5460   -1.5542   -0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2421   -2.0582    0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2108    0.8277   -3.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6974    1.6702   -2.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9047    0.7737   -4.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2696    1.5816   -2.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8919    2.4607   -1.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730    1.7730   -3.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2586    0.1443    2.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7283    0.5626    2.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1039    1.3821    2.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2336   -0.3519    2.8144 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
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
 23 24  1  0
  6 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 26  3  1  0
 22 11  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  5 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 18 42  1  0
 18 43  1  0
 18 44  1  0
 21 45  1  0
 21 46  1  0
 21 47  1  0
 24 48  1  0
 24 49  1  0
 24 50  1  0
 25 51  1  0
 28 52  1  0
 28 53  1  0
 28 54  1  0
M  END

HEADER    PROTEIN                                 22-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-21         0                                  
HETATM    1  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.334 -16.170   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.000 -16.940   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.001 -14.630   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   27                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15   25                                                  
CONECT   15   14   16   23                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   16   22                                                       
CONECT   22   21                                                            
CONECT   23   15   24                                                       
CONECT   24   23                                                            
CONECT   25   14   26                                                       
CONECT   26   25                                                            
CONECT   27    4   28                                                       
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

COMPND    NP0043987
HETATM    1  C1  UNL     1       5.793  -0.465  -3.198  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.986  -0.230  -1.817  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.901  -0.258  -0.954  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.613  -0.509  -1.369  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.568  -0.525  -0.468  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.777  -0.291   0.873  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.689  -0.309   1.830  1.00  0.00           C  
HETATM    8  O2  UNL     1       1.940  -0.058   3.056  1.00  0.00           O  
HETATM    9  C7  UNL     1       0.307  -0.612   1.392  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.433   0.623   0.934  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.813   0.203   0.518  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.786  -0.069   1.474  1.00  0.00           C  
HETATM   13  O3  UNL     1      -2.484   0.054   2.820  1.00  0.00           O  
HETATM   14  C11 UNL     1      -3.502  -0.231   3.756  1.00  0.00           C  
HETATM   15  C12 UNL     1      -4.034  -0.457   1.042  1.00  0.00           C  
HETATM   16  C13 UNL     1      -4.337  -0.580  -0.310  1.00  0.00           C  
HETATM   17  O4  UNL     1      -5.600  -0.973  -0.739  1.00  0.00           O  
HETATM   18  C14 UNL     1      -6.587  -1.251   0.239  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.323  -0.294  -1.221  1.00  0.00           C  
HETATM   20  O5  UNL     1      -3.601  -0.411  -2.583  1.00  0.00           O  
HETATM   21  C16 UNL     1      -4.099   0.760  -3.225  1.00  0.00           C  
HETATM   22  C17 UNL     1      -2.061   0.097  -0.834  1.00  0.00           C  
HETATM   23  O6  UNL     1      -1.078   0.372  -1.769  1.00  0.00           O  
HETATM   24  C18 UNL     1      -0.815   1.611  -2.352  1.00  0.00           C  
HETATM   25  C19 UNL     1       4.064  -0.040   1.294  1.00  0.00           C  
HETATM   26  C20 UNL     1       5.124  -0.023   0.385  1.00  0.00           C  
HETATM   27  O7  UNL     1       6.414   0.229   0.809  1.00  0.00           O  
HETATM   28  C21 UNL     1       6.651   0.468   2.168  1.00  0.00           C  
HETATM   29  H1  UNL     1       5.696  -1.517  -3.467  1.00  0.00           H  
HETATM   30  H2  UNL     1       4.937   0.132  -3.596  1.00  0.00           H  
HETATM   31  H3  UNL     1       6.710  -0.077  -3.711  1.00  0.00           H  
HETATM   32  H4  UNL     1       3.430  -0.693  -2.408  1.00  0.00           H  
HETATM   33  H5  UNL     1       1.552  -0.728  -0.835  1.00  0.00           H  
HETATM   34  H6  UNL     1       0.291  -1.385   0.604  1.00  0.00           H  
HETATM   35  H7  UNL     1      -0.207  -1.073   2.265  1.00  0.00           H  
HETATM   36  H8  UNL     1      -0.459   1.350   1.755  1.00  0.00           H  
HETATM   37  H9  UNL     1       0.093   1.090   0.079  1.00  0.00           H  
HETATM   38  H10 UNL     1      -3.986  -1.201   3.528  1.00  0.00           H  
HETATM   39  H11 UNL     1      -3.103  -0.301   4.796  1.00  0.00           H  
HETATM   40  H12 UNL     1      -4.325   0.534   3.731  1.00  0.00           H  
HETATM   41  H13 UNL     1      -4.821  -0.679   1.742  1.00  0.00           H  
HETATM   42  H14 UNL     1      -6.812  -0.369   0.872  1.00  0.00           H  
HETATM   43  H15 UNL     1      -7.546  -1.554  -0.255  1.00  0.00           H  
HETATM   44  H16 UNL     1      -6.242  -2.058   0.925  1.00  0.00           H  
HETATM   45  H17 UNL     1      -5.211   0.828  -3.106  1.00  0.00           H  
HETATM   46  H18 UNL     1      -3.697   1.670  -2.720  1.00  0.00           H  
HETATM   47  H19 UNL     1      -3.905   0.774  -4.302  1.00  0.00           H  
HETATM   48  H20 UNL     1       0.270   1.582  -2.667  1.00  0.00           H  
HETATM   49  H21 UNL     1      -0.892   2.461  -1.669  1.00  0.00           H  
HETATM   50  H22 UNL     1      -1.373   1.773  -3.303  1.00  0.00           H  
HETATM   51  H23 UNL     1       4.259   0.144   2.320  1.00  0.00           H  
HETATM   52  H24 UNL     1       7.728   0.563   2.397  1.00  0.00           H  
HETATM   53  H25 UNL     1       6.104   1.382   2.462  1.00  0.00           H  
HETATM   54  H26 UNL     1       6.234  -0.352   2.814  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4    4   26
CONECT    4    5   32
CONECT    5    6    6   33
CONECT    6    7   25
CONECT    7    8    8    9
CONECT    9   10   34   35
CONECT   10   11   36   37
CONECT   11   12   12   22
CONECT   12   13   15
CONECT   13   14
CONECT   14   38   39   40
CONECT   15   16   16   41
CONECT   16   17   19
CONECT   17   18
CONECT   18   42   43   44
CONECT   19   20   22   22
CONECT   20   21
CONECT   21   45   46   47
CONECT   22   23
CONECT   23   24
CONECT   24   48   49   50
CONECT   25   26   26   51
CONECT   26   27
CONECT   27   28
CONECT   28   52   53   54
END

NP0043987
     RDKit          3D

54 55  0  0  0  0  0  0  0  0999 V2000
    5.7933   -0.4647   -3.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9863   -0.2296   -1.8167 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9011   -0.2579   -0.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6131   -0.5090   -1.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5683   -0.5252   -0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7767   -0.2913    0.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6892   -0.3086    1.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9401   -0.0585    3.0560 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3073   -0.6122    1.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4328    0.6228    0.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8133    0.2034    0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7863   -0.0689    1.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4836    0.0545    2.8202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5018   -0.2308    3.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0341   -0.4569    1.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3367   -0.5803   -0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6003   -0.9733   -0.7393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5869   -1.2509    0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3227   -0.2945   -1.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6010   -0.4109   -2.5826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0986    0.7600   -3.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0605    0.0969   -0.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0779    0.3722   -1.7693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8148    1.6109   -2.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0637   -0.0397    1.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1244   -0.0225    0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4141    0.2294    0.8093 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6514    0.4681    2.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6957   -1.5170   -3.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9370    0.1321   -3.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7101   -0.0773   -3.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4301   -0.6932   -2.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5520   -0.7282   -0.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2906   -1.3845    0.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2069   -1.0730    2.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4594    1.3497    1.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0926    1.0900    0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9864   -1.2013    3.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1028   -0.3013    4.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3254    0.5335    3.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8212   -0.6786    1.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8123   -0.3695    0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5460   -1.5542   -0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2421   -2.0582    0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2108    0.8277   -3.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6974    1.6702   -2.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9047    0.7737   -4.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2696    1.5816   -2.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8919    2.4607   -1.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730    1.7730   -3.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2586    0.1443    2.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7283    0.5626    2.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1039    1.3821    2.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2336   -0.3519    2.8144 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
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
 23 24  1  0
  6 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 26  3  1  0
 22 11  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  5 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 18 42  1  0
 18 43  1  0
 18 44  1  0
 21 45  1  0
 21 46  1  0
 21 47  1  0
 24 48  1  0
 24 49  1  0
 24 50  1  0
 25 51  1  0
 28 52  1  0
 28 53  1  0
 28 54  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₆O₇

Average Mass

390.4320 Da

Monoisotopic Mass

390.16785 Da

IUPAC Name

1-(3,4-dimethoxyphenyl)-3-(2,3,4,6-tetramethoxyphenyl)propan-1-one

Traditional Name

1-(3,4-dimethoxyphenyl)-3-(2,3,4,6-tetramethoxyphenyl)propan-1-one

CAS Registry Number

Not Available

SMILES

COC1=CC(OC)=C(OC)C(OC)=C1CCC(=O)C1=CC(OC)=C(OC)C=C1

InChI Identifier

InChI=1S/C21H26O7/c1-23-16-10-7-13(11-18(16)25-3)15(22)9-8-14-17(24-2)12-19(26-4)21(28-6)20(14)27-5/h7,10-12H,8-9H2,1-6H3

InChI Key

FVLFHSKECDSNRA-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
integrifolia	Linigton's dataset	24303844
Tacca chantrieri	Linigton's dataset	24303844

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as retro-dihydrochalcones. These are a form of normal dihydrochalcones that are structurally distinguished by the lack of oxygen functionalities at the C2'- and C6'-positions.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Chalcones and dihydrochalcones

Direct Parent

Retro-dihydrochalcones

Alternative Parents

Substituents

Retro-dihydrochalcone
Alkyl-phenylketone
Butyrophenone
Dimethoxybenzene
O-dimethoxybenzene
Phenylketone
Anisole
Benzoyl
Phenoxy compound
Phenol ether
Aryl ketone
Aryl alkyl ketone
Methoxybenzene
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Ketone
Ether
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

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	3.24	ALOGPS
logP	2.86	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	16.11	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	72.45 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	104.56 m³·mol⁻¹	ChemAxon
Polarizability	41.76 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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

31135850

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76309949

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Peng J, Risinger AL, Da C, Fest GA, Kellogg GE, Mooberry SL: Structure-activity relationships of retro-dihydrochalcones isolated from Tacca sp. J Nat Prod. 2013 Dec 27;76(12):2189-94. doi: 10.1021/np4005085. Epub 2013 Dec 4. [PubMed:24303844 ]
Rustagi T, Badve S: Letter to the Editor: The Effect of Head Loading on Cervical Spine in Manual Laborers. Asian Spine J. 2021 Jun;15(3):412-413. doi: 10.31616/asj.2021.0149. Epub 2021 Jun 17. [PubMed:34154041 ]
Sethy SS, Ahuja K, Ifthekar S, Sarkar B, Kandwal P: Response to: Letter to the Editor, Is Anterior-Only Fixation Adequate for Three-Column Injuries of the Cervical Spine? Asian Spine J. 2021 Jun;15(3):410-411. doi: 10.31616/asj.2021.0108.r2. Epub 2021 Jun 17. [PubMed:34154040 ]
Viswanathan VK, Subramanian S: Letter to the Editor: Is Anterior-Only Fixation Adequate for Three-Column Injuries of the Cervical Spine? Asian Spine J. 2021 Jun;15(3):408-409. doi: 10.31616/asj.2021.0108.r1. Epub 2021 Jun 17. [PubMed:34154039 ]
Woller J, Tackett S, Apfel A, Record J, Cayea D, Walker S, Pahwa A: Feasibility of clinical performance assessment of medical students on a virtual sub-internship in the United States. J Educ Eval Health Prof. 2021;18:12. doi: 10.3352/jeehp.2021.18.12. Epub 2021 Jun 22. [PubMed:34154038 ]

Showing NP-Card for Taccabulin B (NP0043987)

MOL for NP0043987 (Taccabulin B)

3D MOL for NP0043987 (Taccabulin B)

3D SDF for NP0043987 (Taccabulin B)

3D-SDF for NP0043987 (Taccabulin B)

PDB for NP0043987 (Taccabulin B)

3D PDB for NP0043987 (Taccabulin B)

SMILES for NP0043987 (Taccabulin B)

INCHI for NP0043987 (Taccabulin B)

Structure for NP0043987 (Taccabulin B)

3D Structure for NP0043987 (Taccabulin B)