Np mrd loader

Showing NP-Card for Artonin X (NP0049811)

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Record Information
Version2.0
Created at2022-03-17 21:18:30 UTC
Updated at2022-03-17 21:18:31 UTC
NP-MRD IDNP0049811
Secondary Accession NumbersNone
Natural Product Identification
Common NameArtonin X
DescriptionKuwanon R belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain. Kuwanon R is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Kuwanon R has been detected, but not quantified in, fruits and jackfruits. This could make kuwanon R a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0049811 (Artonin X)


  Mrv0541 02241210362D          

 49 53  0  0  0  0            999 V2000
    2.1348    5.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3959    4.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3959    3.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1348    3.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8738    3.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8738    4.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5307    5.0912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6569    3.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743    2.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1646    2.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8210    2.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7388   -1.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4923   -2.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9849   -3.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9849   -4.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3278   -4.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1646   -5.1731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9702    0.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3133   -0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3951   -1.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2167   -1.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7091   -2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4487   -2.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5307   -3.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7244   -3.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9854   -4.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3284   -3.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2458   -2.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9854   -2.5452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1203   -3.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3815   -4.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3815   -5.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0377   -4.7627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9556   -3.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1348   -3.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1348   -2.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5598   -2.3815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8738   -0.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7917   -0.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4487    0.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4779    1.3132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7388    0.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1646    1.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6569    1.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8209    0.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743    0.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1639   -0.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7388   -0.6569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  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
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 44  1  0  0  0  0
 12 13  2  0  0  0  0
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 20 47  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
 23 24  2  0  0  0  0
 23 37  1  0  0  0  0
 24 25  1  0  0  0  0
 25 35  2  0  0  0  0
 26 27  1  0  0  0  0
 26 32  2  0  0  0  0
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 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 47  2  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 48  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
Download

3D MOL for NP0049811 (Artonin X)

Download
3D SDF for NP0049811 (Artonin X)

  Mrv0541 02241210362D          

 49 53  0  0  0  0            999 V2000
    2.1348    5.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3959    4.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3959    3.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1348    3.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8738    3.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8738    4.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5307    5.0912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6569    3.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743    2.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1646    2.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8210    2.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7388   -1.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4923   -2.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9849   -3.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9849   -4.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3278   -4.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1646   -5.1731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9702    0.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3133   -0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3951   -1.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2167   -1.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7091   -2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4487   -2.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5307   -3.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7244   -3.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9854   -4.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3284   -3.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2458   -2.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9854   -2.5452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1203   -3.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3815   -4.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3815   -5.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0377   -4.7627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9556   -3.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1348   -3.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1348   -2.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5598   -2.3815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8738   -0.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7917   -0.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4487    0.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4779    1.3132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7388    0.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1646    1.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6569    1.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8209    0.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743    0.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1639   -0.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7388   -0.6569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  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
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 44  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  2  0  0  0  0
 19 20  1  0  0  0  0
 19 40  2  0  0  0  0
 20 21  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
 23 24  2  0  0  0  0
 23 37  1  0  0  0  0
 24 25  1  0  0  0  0
 25 35  2  0  0  0  0
 26 27  1  0  0  0  0
 26 32  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 47  2  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 48  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049811

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC1=C(O)C=CC(C(=O)C2C(CC(C)=CC2C2=C(O)C(=CC=C2O)C(=O)\C=C\C2=CC=C(O)C=C2)C2=CC=C(O)C=C2O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H38O9/c1-21(2)4-11-27-33(44)16-14-29(38(27)47)40(49)36-30(26-12-10-25(42)20-35(26)46)18-22(3)19-31(36)37-34(45)17-13-28(39(37)48)32(43)15-7-23-5-8-24(41)9-6-23/h4-10,12-17,19-20,30-31,36,41-42,44-48H,11,18H2,1-3H3/b15-7+

> <INCHI_KEY>
LSWPUMCBBKEXMW-VIZOYTHASA-N

> <FORMULA>
C40H38O9

> <MOLECULAR_WEIGHT>
662.7243

> <EXACT_MASS>
662.251582814

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
70.7335199152719

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-1-(3-{6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl}-2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one

> <ALOGPS_LOGP>
5.33

> <JCHEM_LOGP>
9.188170546000002

> <ALOGPS_LOGS>
-5.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.857769438162346

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.298085548959626

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9631911209868322

> <JCHEM_POLAR_SURFACE_AREA>
175.74999999999997

> <JCHEM_REFRACTIVITY>
191.2769

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-1-(3-{6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl}-2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0049811 (Artonin X)
Download
PDB for NP0049811 (Artonin X)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       3.985   9.657   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.606   8.738   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.606   7.204   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.985   6.438   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.364   7.204   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.364   8.738   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.591   9.504   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.226   6.591   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.072   5.058   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.307   4.291   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.532   5.211   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.000  -2.606   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.379  -3.219   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.919  -4.751   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.838  -5.977   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.838  -7.511   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.612  -8.124   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.307  -9.657   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.678   0.153   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.451  -0.768   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.604  -2.299   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.138  -2.759   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.057  -4.138   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.438  -4.751   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.591  -6.285   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.219  -7.051   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.839  -7.817   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.613  -7.051   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.459  -5.517   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.839  -4.751   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.825  -7.051   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.445  -7.817   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.445  -9.351   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -5.670  -8.890   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -5.517  -7.357   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.985  -6.744   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.985  -5.211   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.912  -4.445   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -5.364  -1.685   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.211  -0.307   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.438   0.766   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -2.759   2.451   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -1.379   1.685   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.307   2.759   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.226   2.299   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.532   0.919   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.072   0.153   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.306  -0.154   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       1.379  -1.226   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6                                                            
CONECT    8    3    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   44                                                  
CONECT   11   10                                                            
CONECT   12   13                                                            
CONECT   13   12   14   21                                                  
CONECT   14   13   15   29                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   28                                                  
CONECT   18   17                                                            
CONECT   19   20   40                                                       
CONECT   20   19   21   47                                                  
CONECT   21   13   20   22                                                  
CONECT   22   21   23   39                                                  
CONECT   23   22   24   37                                                  
CONECT   24   23   25                                                       
CONECT   25   24   35                                                       
CONECT   26   27   32                                                       
CONECT   27   26   28                                                       
CONECT   28   17   27   29                                                  
CONECT   29   14   28   30                                                  
CONECT   30   29                                                            
CONECT   31   32                                                            
CONECT   32   26   31   33                                                  
CONECT   33   32                                                            
CONECT   34   35                                                            
CONECT   35   25   34   36                                                  
CONECT   36   35   37                                                       
CONECT   37   23   36   38                                                  
CONECT   38   37                                                            
CONECT   39   22   40                                                       
CONECT   40   19   39   41                                                  
CONECT   41   40                                                            
CONECT   42   43                                                            
CONECT   43   42   44   47                                                  
CONECT   44   10   43   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45   48                                                       
CONECT   47   20   43   48                                                  
CONECT   48   46   47   49                                                  
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

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3D PDB for NP0049811 (Artonin X)
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SMILES for NP0049811 (Artonin X)
CC(C)=CCC1=C(O)C=CC(C(=O)C2C(CC(C)=CC2C2=C(O)C(=CC=C2O)C(=O)\C=C\C2=CC=C(O)C=C2)C2=CC=C(O)C=C2O)=C1O
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INCHI for NP0049811 (Artonin X)
InChI=1S/C40H38O9/c1-21(2)4-11-27-33(44)16-14-29(38(27)47)40(49)36-30(26-12-10-25(42)20-35(26)46)18-22(3)19-31(36)37-34(45)17-13-28(39(37)48)32(43)15-7-23-5-8-24(41)9-6-23/h4-10,12-17,19-20,30-31,36,41-42,44-48H,11,18H2,1-3H3/b15-7+
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View in JSmol
SynonymsNot Available
Chemical FormulaC40H38O9
Average Mass662.7243 Da
Monoisotopic Mass662.25158 Da
IUPAC Name(2E)-1-(3-{6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl}-2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
Traditional Name(2E)-1-(3-{6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl}-2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CAS Registry Number89803-85-0
SMILES
CC(C)=CCC1=C(O)C=CC(C(=O)C2C(CC(C)=CC2C2=C(O)C(=CC=C2O)C(=O)\C=C\C2=CC=C(O)C=C2)C2=CC=C(O)C=C2O)=C1O
InChI Identifier
InChI=1S/C40H38O9/c1-21(2)4-11-27-33(44)16-14-29(38(27)47)40(49)36-30(26-12-10-25(42)20-35(26)46)18-22(3)19-31(36)37-34(45)17-13-28(39(37)48)32(43)15-7-23-5-8-24(41)9-6-23/h4-10,12-17,19-20,30-31,36,41-42,44-48H,11,18H2,1-3H3/b15-7+
InChI KeyLSWPUMCBBKEXMW-VIZOYTHASA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Artocarpus heterophyllusFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassDiarylheptanoids  
Sub ClassLinear diarylheptanoids  
Direct ParentLinear diarylheptanoids  
Alternative Parents
Substituents
  • Linear 1,7-diphenylheptane skeleton
    • 

  • 2'-hydroxychalcone
    • 

  • Linear 1,3-diarylpropanoid
    • 

  • Cinnamylphenol
    • 

  • Alkyl-phenylketone
    • 

  • Hydroxycinnamic acid or derivatives
    • 

  • Phenylketone
    • 

  • Benzoyl
    • 

  • Aryl alkyl ketone
    • 

  • Aryl ketone
    • 

  • Styrene
    • 

  • Resorcinol
    • 

  • Phenol
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Acryloyl-group
    • 

  • Enone
    • 

  • Vinylogous acid
    • 

  • Alpha,beta-unsaturated ketone
    • 

  • Ketone
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Organic oxide
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP5.33ALOGPS
logP9.19ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)7.3ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area175.75 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity191.28 m³·mol⁻¹ChemAxon
Polarizability70.73 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0030114  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB021143  
KNApSAcK IDC00008082  
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound72547804  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available