NP-MRD: Showing NP-Card for Antiarone K (NP0054803)

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Record Information

Version

2.0

Created at

2022-04-28 01:02:20 UTC

Updated at

2022-04-28 01:02:20 UTC

NP-MRD ID

NP0054803

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Antiarone K

Description

Antiarone k belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Thus, antiarone K is considered to be a flavonoid. Antiarone K is found in Antiaris toxicaria . Based on a literature review very few articles have been published on Antiarone k.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282203022D          

 29 31  0  0  1  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0396   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4875   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3194   -1.4811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1904   -3.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4454   -3.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2523   -4.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8044   -3.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5494   -2.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015   -1.9957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5073   -4.7911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165   -2.8788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9195    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    1.2375    0.0000 C   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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  1  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
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
 18 25  1  0  0  0  0
 12 26  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END

     RDKit          3D

 55 57  0  0  0  0  0  0  0  0999 V2000
   -4.1259   -3.5269    1.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6896   -2.7536    0.3042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7166   -1.7786    0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1712   -1.5620    1.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2034   -0.5872    1.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7609    0.1747    0.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3587   -0.0950   -0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3264   -1.0595   -0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8888   -1.2870   -1.9165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0248   -0.5781   -2.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8362    0.8714   -1.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3481    2.0055   -0.6468 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4606    2.9221   -0.2800 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9129    3.6278   -1.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1248    3.9597    0.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5740    2.2124    0.1845 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2195    1.2227    0.5110 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5217    0.6520    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1552   -0.2560    0.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6283   -0.4528    2.0503 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4205   -0.9234    0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0030   -0.6901   -0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4144    0.1853   -1.5604 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2003   -1.3164   -1.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8377   -2.1927   -0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0243   -2.8223   -0.5970 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2665   -2.4269    0.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0605   -1.8092    1.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5766   -2.1087    2.6383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9414   -4.1964    1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2592   -4.1209    1.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4491   -2.8643    2.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4830   -2.1366    2.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7858   -0.3800    2.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7031   -1.3201   -2.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5040   -0.1501   -1.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7018    0.2101   -3.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7274    1.2250   -2.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1090    0.4609   -2.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4760    2.5153   -1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2529    4.6674   -1.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0180    3.7437   -2.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6945    3.0396   -2.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9719    4.6961    0.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2425    4.5750    0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0012    3.6043    1.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3726    2.7965    0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4386    1.8543    1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3065    0.0611   -0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1744    1.5320   -0.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8440    0.3525   -2.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6313   -1.1047   -2.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9932   -3.7137   -1.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7406   -3.1153    1.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.8390    3.1470 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 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 17 12  1  0
 12 11  1  0
 11  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  1
  8  3  1  0
  7  6  1  0
 28 21  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
 17 48  1  1
 18 49  1  0
 18 50  1  0
 23 51  1  0
 24 52  1  0
 26 53  1  0
 27 54  1  0
 29 55  1  0
 12 40  1  6
 11 38  1  0
 11 39  1  0
 10 35  1  0
 10 36  1  0
 10 37  1  0
 14 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
M  END


  Mrv1652304282203022D          

 29 31  0  0  1  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0396   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4875   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3194   -1.4811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1904   -3.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4454   -3.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2523   -4.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8044   -3.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5494   -2.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015   -1.9957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5073   -4.7911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165   -2.8788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9195    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    1.2375    0.0000 C   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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  1  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
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
 18 25  1  0  0  0  0
 12 26  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0054803

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C2[C@@H](CC(=O)C3=C(O)C=C(O)C=C3O)[C@@H](CC2=C1OC)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C22H26O7/c1-22(2,27)15-9-14-12(5-6-19(28-3)21(14)29-4)13(15)10-18(26)20-16(24)7-11(23)8-17(20)25/h5-8,13,15,23-25,27H,9-10H2,1-4H3/t13-,15-/m1/s1

> <INCHI_KEY>
KYTOWOLLYORKTN-UKRRQHHQSA-N

> <FORMULA>
C22H26O7

> <MOLECULAR_WEIGHT>
402.443

> <EXACT_MASS>
402.167853177

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
42.0659331866288

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1S,2R)-2-(2-hydroxypropan-2-yl)-4,5-dimethoxy-2,3-dihydro-1H-inden-1-yl]-1-(2,4,6-trihydroxyphenyl)ethan-1-one

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
3.845923808666666

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.677772172441736

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.969942932244259

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7826045974006615

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
107.89769999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
antiarone K

> <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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.465   2.016   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.370   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.465  -0.476   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.941  -1.941   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.910  -3.085   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.596  -2.765   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.386  -4.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.355  -5.694   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.831  -7.159   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.338  -7.479   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.368  -6.334   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.892  -4.870   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.923  -3.725   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.814  -8.943   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.151  -5.374   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.910   0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.450   0.770   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.910  -0.770   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.910   2.310   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   13                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7                                                            
CONECT    9    4   10                                                       
CONECT   10    9                                                            
CONECT   11    3   12                                                       
CONECT   12   11   13   26                                                  
CONECT   13   12    2   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17   19   25                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17   23                                                  
CONECT   23   22                                                            
CONECT   24   20                                                            
CONECT   25   18                                                            
CONECT   26   12   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₆O₇

Average Mass

402.4430 Da

Monoisotopic Mass

402.16785 Da

IUPAC Name

2-[(1S,2R)-2-(2-hydroxypropan-2-yl)-4,5-dimethoxy-2,3-dihydro-1H-inden-1-yl]-1-(2,4,6-trihydroxyphenyl)ethan-1-one

Traditional Name

antiarone K

CAS Registry Number

Not Available

SMILES

COC1=CC=C2[C@@H](CC(=O)C3=C(O)C=C(O)C=C3O)[C@@H](CC2=C1OC)C(C)(C)O

InChI Identifier

InChI=1S/C22H26O7/c1-22(2,27)15-9-14-12(5-6-19(28-3)21(14)29-4)13(15)10-18(26)20-16(24)7-11(23)8-17(20)25/h5-8,13,15,23-25,27H,9-10H2,1-4H3/t13-,15-/m1/s1

InChI Key

KYTOWOLLYORKTN-UKRRQHHQSA-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
Antiaris toxicaria	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Acylphloroglucinol derivative
Benzenetriol
Indane
Phloroglucinol derivative
Anisole
Benzoyl
Aryl alkyl ketone
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Tertiary alcohol
Ether
Polyol
Hydrocarbon derivative
Organic oxide
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Chalcones and dihydrochalcones (LMPK12120278 )

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	2.95	ALOGPS
logP	3.85	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	7.97	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	107.9 m³·mol⁻¹	ChemAxon
Polarizability	42.07 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

C00007111

Chemspider ID

24845990

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

42607618

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Antiarone K (NP0054803)

MOL for NP0054803 (Antiarone K)

3D MOL for NP0054803 (Antiarone K)

3D SDF for NP0054803 (Antiarone K)

3D-SDF for NP0054803 (Antiarone K)

PDB for NP0054803 (Antiarone K)

3D PDB for NP0054803 (Antiarone K)

SMILES for NP0054803 (Antiarone K)

INCHI for NP0054803 (Antiarone K)

Structure for NP0054803 (Antiarone K)

3D Structure for NP0054803 (Antiarone K)