NP-MRD: Showing NP-Card for Evelynin B (NP0043871)

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Record Information

Version

1.0

Created at

2021-06-22 17:26:48 UTC

Updated at

2021-06-22 17:26:48 UTC

NP-MRD ID

NP0043871

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Evelynin B

Description

Evelynin B belongs to the class of organic compounds known as butyrophenones. Butyrophenones are compounds containing 1-phenylbutan-1-one moiety. Evelynin 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 Evelynin B.

Structure

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

NP0043871
     RDKit          3D

 41 43  0  0  0  0  0  0  0  0999 V2000
   -6.0239   -1.5941   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0408   -1.1840   -1.0179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8507   -0.6597   -0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7459   -1.3640   -0.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561   -0.8320   -0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4337   -1.5515   -0.3126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3718    0.4869    0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1218    1.0588    0.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7874    1.6150   -0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2373    0.6643   -1.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6063    0.5634   -2.1287 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3996   -0.2081   -0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8043   -1.0995   -1.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999   -1.9187   -1.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6315   -1.8629   -0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2458   -0.9749    0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1343   -0.1594    0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1404   -1.1076    1.5937 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3174   -1.6653    0.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7505   -2.5237    0.0196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4932    1.2208    0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3979    2.4569    1.1235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4898    3.6844    0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7329    0.6597    0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8160    1.3052    0.1510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5663   -2.3933    0.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8765   -1.9749   -0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3315   -0.7564    0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7414   -2.3551   -1.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3893    0.2623    1.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3909    1.8537    1.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2807    2.4834   -0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6999    2.0876    0.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2219   -1.1454   -2.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1979   -2.6116   -2.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8403    0.5413    1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9605   -0.8855    0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8289   -2.3051    1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3674    4.4853    1.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6744    3.8423   -0.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4514    3.8613   -0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
  7 21  2  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  2  0
 24  3  1  0
 17 12  1  0
 20 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 13 34  1  0
 14 35  1  0
 17 36  1  0
 19 37  1  0
 19 38  1  0
 23 39  1  0
 23 40  1  0
 23 41  1  0
M  END


  Mrv1652306222119262D          

 25 27  0  0  0  0            999 V2000
    7.0714    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 O   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
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 19 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043871

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=O)C(CCC(=O)C2=CC3=C(OCO3)C=C2)=C(OC)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H16O7/c1-22-16-8-13(20)11(18(23-2)17(16)21)4-5-12(19)10-3-6-14-15(7-10)25-9-24-14/h3,6-8H,4-5,9H2,1-2H3

> <INCHI_KEY>
HDJLVVIFYUUXEJ-UHFFFAOYSA-N

> <FORMULA>
C18H16O7

> <MOLECULAR_WEIGHT>
344.319

> <EXACT_MASS>
344.089602855

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
34.313663942046674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[3-(2H-1,3-benzodioxol-5-yl)-3-oxopropyl]-3,5-dimethoxycyclohexa-2,5-diene-1,4-dione

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
1.5543717983333334

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.883231967988458

> <JCHEM_PKA_STRONGEST_BASIC>
-4.4004581594022465

> <JCHEM_POLAR_SURFACE_AREA>
88.13000000000002

> <JCHEM_REFRACTIVITY>
89.27450000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[3-(2H-1,3-benzodioxol-5-yl)-3-oxopropyl]-3,5-dimethoxycyclohexa-2,5-diene-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

NP0043871
     RDKit          3D

 41 43  0  0  0  0  0  0  0  0999 V2000
   -6.0239   -1.5941   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0408   -1.1840   -1.0179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8507   -0.6597   -0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7459   -1.3640   -0.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561   -0.8320   -0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4337   -1.5515   -0.3126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3718    0.4869    0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1218    1.0588    0.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7874    1.6150   -0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2373    0.6643   -1.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6063    0.5634   -2.1287 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3996   -0.2081   -0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8043   -1.0995   -1.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999   -1.9187   -1.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6315   -1.8629   -0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2458   -0.9749    0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1343   -0.1594    0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1404   -1.1076    1.5937 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3174   -1.6653    0.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7505   -2.5237    0.0196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4932    1.2208    0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3979    2.4569    1.1235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4898    3.6844    0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7329    0.6597    0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8160    1.3052    0.1510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5663   -2.3933    0.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8765   -1.9749   -0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3315   -0.7564    0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7414   -2.3551   -1.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3893    0.2623    1.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3909    1.8537    1.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2807    2.4834   -0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6999    2.0876    0.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2219   -1.1454   -2.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1979   -2.6116   -2.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8403    0.5413    1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9605   -0.8855    0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8289   -2.3051    1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3674    4.4853    1.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6744    3.8423   -0.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4514    3.8613   -0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
  7 21  2  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  2  0
 24  3  1  0
 17 12  1  0
 20 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 13 34  1  0
 14 35  1  0
 17 36  1  0
 19 37  1  0
 19 38  1  0
 23 39  1  0
 23 40  1  0
 23 41  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      13.200   5.923   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      13.200   4.383   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      11.866   3.613   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.866   2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.533   1.303   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      10.533  -0.237   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       9.199   2.073   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.199   3.613   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.533   4.383   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      10.533   5.923   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       7.865   4.383   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       7.865   5.923   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.865   1.303   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.531   2.073   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.198  -0.237   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.268   4.089   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.268   1.597   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   13                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8    3   10                                                  
CONECT   10    9                                                            
CONECT   11    8   12                                                       
CONECT   12   11                                                            
CONECT   13    7   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   20   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   19                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    NP0043871
HETATM    1  C1  UNL     1      -6.024  -1.594  -0.072  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.041  -1.184  -1.018  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.851  -0.660  -0.557  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.746  -1.364  -0.668  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.456  -0.832  -0.186  1.00  0.00           C  
HETATM    6  O2  UNL     1      -0.434  -1.552  -0.313  1.00  0.00           O  
HETATM    7  C5  UNL     1      -1.372   0.487   0.424  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.122   1.059   0.972  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.787   1.615  -0.045  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.237   0.664  -1.034  1.00  0.00           C  
HETATM   11  O3  UNL     1       0.606   0.563  -2.129  1.00  0.00           O  
HETATM   12  C9  UNL     1       2.400  -0.208  -0.853  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.804  -1.099  -1.815  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.900  -1.919  -1.638  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.631  -1.863  -0.468  1.00  0.00           C  
HETATM   16  C13 UNL     1       4.246  -0.975   0.515  1.00  0.00           C  
HETATM   17  C14 UNL     1       3.134  -0.159   0.308  1.00  0.00           C  
HETATM   18  O4  UNL     1       5.140  -1.108   1.594  1.00  0.00           O  
HETATM   19  C15 UNL     1       6.317  -1.665   0.991  1.00  0.00           C  
HETATM   20  O5  UNL     1       5.750  -2.524   0.020  1.00  0.00           O  
HETATM   21  C16 UNL     1      -2.493   1.221   0.547  1.00  0.00           C  
HETATM   22  O6  UNL     1      -2.398   2.457   1.123  1.00  0.00           O  
HETATM   23  C17 UNL     1      -2.490   3.684   0.459  1.00  0.00           C  
HETATM   24  C18 UNL     1      -3.733   0.660   0.062  1.00  0.00           C  
HETATM   25  O7  UNL     1      -4.816   1.305   0.151  1.00  0.00           O  
HETATM   26  H1  UNL     1      -5.566  -2.393   0.567  1.00  0.00           H  
HETATM   27  H2  UNL     1      -6.877  -1.975  -0.657  1.00  0.00           H  
HETATM   28  H3  UNL     1      -6.332  -0.756   0.595  1.00  0.00           H  
HETATM   29  H4  UNL     1      -2.741  -2.355  -1.116  1.00  0.00           H  
HETATM   30  H5  UNL     1       0.389   0.262   1.569  1.00  0.00           H  
HETATM   31  H6  UNL     1      -0.391   1.854   1.728  1.00  0.00           H  
HETATM   32  H7  UNL     1       0.281   2.483  -0.591  1.00  0.00           H  
HETATM   33  H8  UNL     1       1.700   2.088   0.419  1.00  0.00           H  
HETATM   34  H9  UNL     1       2.222  -1.145  -2.748  1.00  0.00           H  
HETATM   35  H10 UNL     1       4.198  -2.612  -2.409  1.00  0.00           H  
HETATM   36  H11 UNL     1       2.840   0.541   1.099  1.00  0.00           H  
HETATM   37  H12 UNL     1       6.960  -0.885   0.552  1.00  0.00           H  
HETATM   38  H13 UNL     1       6.829  -2.305   1.729  1.00  0.00           H  
HETATM   39  H14 UNL     1      -2.367   4.485   1.234  1.00  0.00           H  
HETATM   40  H15 UNL     1      -1.674   3.842  -0.275  1.00  0.00           H  
HETATM   41  H16 UNL     1      -3.451   3.861  -0.036  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3
CONECT    3    4    4   24
CONECT    4    5   29
CONECT    5    6    6    7
CONECT    7    8   21   21
CONECT    8    9   30   31
CONECT    9   10   32   33
CONECT   10   11   11   12
CONECT   12   13   13   17
CONECT   13   14   34
CONECT   14   15   15   35
CONECT   15   16   20
CONECT   16   17   17   18
CONECT   17   36
CONECT   18   19
CONECT   19   20   37   38
CONECT   21   22   24
CONECT   22   23
CONECT   23   39   40   41
CONECT   24   25   25
END

NP0043871
     RDKit          3D

41 43  0  0  0  0  0  0  0  0999 V2000
   -6.0239   -1.5941   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0408   -1.1840   -1.0179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8507   -0.6597   -0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7459   -1.3640   -0.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561   -0.8320   -0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4337   -1.5515   -0.3126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3718    0.4869    0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1218    1.0588    0.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7874    1.6150   -0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2373    0.6643   -1.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6063    0.5634   -2.1287 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3996   -0.2081   -0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8043   -1.0995   -1.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999   -1.9187   -1.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6315   -1.8629   -0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2458   -0.9749    0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1343   -0.1594    0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1404   -1.1076    1.5937 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3174   -1.6653    0.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7505   -2.5237    0.0196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4932    1.2208    0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3979    2.4569    1.1235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4898    3.6844    0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7329    0.6597    0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8160    1.3052    0.1510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5663   -2.3933    0.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8765   -1.9749   -0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3315   -0.7564    0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7414   -2.3551   -1.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3893    0.2623    1.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3909    1.8537    1.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2807    2.4834   -0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6999    2.0876    0.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2219   -1.1454   -2.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1979   -2.6116   -2.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8403    0.5413    1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9605   -0.8855    0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8289   -2.3051    1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3674    4.4853    1.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6744    3.8423   -0.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4514    3.8613   -0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
  7 21  2  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  2  0
 24  3  1  0
 17 12  1  0
 20 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 13 34  1  0
 14 35  1  0
 17 36  1  0
 19 37  1  0
 19 38  1  0
 23 39  1  0
 23 40  1  0
 23 41  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₁₆O₇

Average Mass

344.3190 Da

Monoisotopic Mass

344.08960 Da

IUPAC Name

2-[3-(2H-1,3-benzodioxol-5-yl)-3-oxopropyl]-3,5-dimethoxycyclohexa-2,5-diene-1,4-dione

Traditional Name

2-[3-(2H-1,3-benzodioxol-5-yl)-3-oxopropyl]-3,5-dimethoxycyclohexa-2,5-diene-1,4-dione

CAS Registry Number

Not Available

SMILES

COC1=CC(=O)C(CCC(=O)C2=CC3=C(OCO3)C=C2)=C(OC)C1=O

InChI Identifier

InChI=1S/C18H16O7/c1-22-16-8-13(20)11(18(23-2)17(16)21)4-5-12(19)10-3-6-14-15(7-10)25-9-24-14/h3,6-8H,4-5,9H2,1-2H3

InChI Key

HDJLVVIFYUUXEJ-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 butyrophenones. Butyrophenones are compounds containing 1-phenylbutan-1-one moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Butyrophenones

Direct Parent

Butyrophenones

Alternative Parents

Substituents

Butyrophenone
Benzodioxole
P-benzoquinone
Quinone
Aryl ketone
Aryl alkyl ketone
Vinylogous ester
Cyclic ketone
Ketone
Acetal
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Aldehyde
Organooxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	1.83	ALOGPS
logP	1.55	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	14.88	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	88.13 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	89.27 m³·mol⁻¹	ChemAxon
Polarizability	34.31 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

Not Available

Chemspider ID

31135854

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73603945

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 ]

Showing NP-Card for Evelynin B (NP0043871)

MOL for NP0043871 (Evelynin B)

3D MOL for NP0043871 (Evelynin B)

3D SDF for NP0043871 (Evelynin B)

3D-SDF for NP0043871 (Evelynin B)

PDB for NP0043871 (Evelynin B)

3D PDB for NP0043871 (Evelynin B)

SMILES for NP0043871 (Evelynin B)

INCHI for NP0043871 (Evelynin B)

Structure for NP0043871 (Evelynin B)

3D Structure for NP0043871 (Evelynin B)