NP-MRD: Showing NP-Card for Vismiaphenone D (NP0082464)

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Record Information

Version

2.0

Created at

2022-04-29 03:30:37 UTC

Updated at

2022-04-29 03:30:37 UTC

NP-MRD ID

NP0082464

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Vismiaphenone D

Description

2-(3-Hydroxybenzoyl)-5-methoxy-4,6-bis(3-methylbut-2-en-1-yl)benzene-1,3-diol belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups. Vismiaphenone D is found in Vismia cayennensis . Based on a literature review very few articles have been published on 2-(3-hydroxybenzoyl)-5-methoxy-4,6-bis(3-methylbut-2-en-1-yl)benzene-1,3-diol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292205302D          

 29 30  0  0  0  0            999 V2000
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   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
    2.1434   -2.8875    0.0000 C   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
    1.4289   -1.6500    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
    0.0000   -1.6500    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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    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
    1.4289   -4.1250    0.0000 C   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   -5.3625    0.0000 C   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
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   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
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  3 19  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  0  0  0  0
  1 29  1  0  0  0  0
M  END

     RDKit          3D

 57 58  0  0  0  0  0  0  0  0999 V2000
   -1.5646    0.8508    3.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7583    0.5401    1.7462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6118    0.4775    0.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1200    1.5532    0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8435    2.8490    0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0185    2.8634   -0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2036    3.1817   -0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4488    3.5432    1.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3654    3.1827   -1.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9869    1.4534   -0.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5550    2.4789   -1.2588 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6389    0.2006   -0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8087    0.0883   -1.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8435    0.9317   -2.4405 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9352   -0.7852   -1.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5144   -1.2526   -2.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6497   -2.0296   -2.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2622   -2.3737   -1.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7325   -1.9390   -0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3448   -2.2818    1.0063 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5970   -1.1645   -0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1504   -0.8812    0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6732   -2.1604    0.0502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0089   -0.7546    0.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5187   -1.8939    1.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7039   -2.5771    1.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4501   -2.3997    0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2697   -1.3668   -0.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6437   -3.3500   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    0.1351    3.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8724    1.8514    3.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4874    0.7584    3.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2552    2.9797    1.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1204    3.6527    0.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8606    2.5936   -1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4517    4.0381    1.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4674    2.6517    1.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7083    4.3157    1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9348    4.1307   -1.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0919    2.3743   -0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0013    3.0921   -2.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2591    3.4181   -1.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0644   -1.0047   -3.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0891   -2.3854   -3.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1598   -2.9831   -1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0503   -1.6195    1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1807   -0.8236    0.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4009   -2.4662   -0.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6651   -1.5209    2.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3514   -2.6121    1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0278   -3.4423    1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2493   -1.2288   -1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7774   -0.3987   -0.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8473   -1.7052   -1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7349   -3.5940   -1.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5575   -2.8918    0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4408   -4.3001    0.4961 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  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  4 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 12 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 27 29  1  0
 24  3  1  0
 21 15  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  8 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
  9 41  1  0
 11 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 20 46  1  0
 21 47  1  0
 23 48  1  0
 25 49  1  0
 25 50  1  0
 26 51  1  0
 28 52  1  0
 28 53  1  0
 28 54  1  0
 29 55  1  0
 29 56  1  0
 29 57  1  0
M  END


  Mrv1652304292205302D          

 29 30  0  0  0  0            999 V2000
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   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
    2.1434   -2.8875    0.0000 C   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
    1.4289   -1.6500    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
    0.0000   -1.6500    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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    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
    1.4289   -4.1250    0.0000 C   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   -5.3625    0.0000 C   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
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   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
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  3 19  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  0  0  0  0
  1 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0082464

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(CC=C(C)C)C(O)=C(C(=O)C2=CC=CC(O)=C2)C(O)=C1CC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C24H28O5/c1-14(2)9-11-18-22(27)20(21(26)16-7-6-8-17(25)13-16)23(28)19(24(18)29-5)12-10-15(3)4/h6-10,13,25,27-28H,11-12H2,1-5H3

> <INCHI_KEY>
RIPCVIIDQFBUJP-UHFFFAOYSA-N

> <FORMULA>
C24H28O5

> <MOLECULAR_WEIGHT>
396.483

> <EXACT_MASS>
396.193674002

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
43.57877602925161

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3-hydroxybenzoyl)-5-methoxy-4,6-bis(3-methylbut-2-en-1-yl)benzene-1,3-diol

> <ALOGPS_LOGP>
4.50

> <JCHEM_LOGP>
7.121365621333333

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.960277269767286

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.705395143699258

> <JCHEM_PKA_STRONGEST_BASIC>
-4.879579702444029

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
117.52499999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3-hydroxybenzoyl)-5-methoxy-4,6-bis(3-methylbut-2-en-1-yl)benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2    6   29                                                  
CONECT    2    1    3   20                                                  
CONECT    3    2    4   19                                                  
CONECT    4    3    5   14                                                  
CONECT    5    4    6   12                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    5   13                                                       
CONECT   13   12                                                            
CONECT   14    4   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19    3                                                            
CONECT   20    2   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26   22                                                       
CONECT   28   26                                                            
CONECT   29    1                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₂₈O₅

Average Mass

396.4830 Da

Monoisotopic Mass

396.19367 Da

IUPAC Name

2-(3-hydroxybenzoyl)-5-methoxy-4,6-bis(3-methylbut-2-en-1-yl)benzene-1,3-diol

Traditional Name

2-(3-hydroxybenzoyl)-5-methoxy-4,6-bis(3-methylbut-2-en-1-yl)benzene-1,3-diol

CAS Registry Number

Not Available

SMILES

COC1=C(CC=C(C)C)C(O)=C(C(=O)C2=CC=CC(O)=C2)C(O)=C1CC=C(C)C

InChI Identifier

InChI=1S/C24H28O5/c1-14(2)9-11-18-22(27)20(21(26)16-7-6-8-17(25)13-16)23(28)19(24(18)29-5)12-10-15(3)4/h6-10,13,25,27-28H,11-12H2,1-5H3

InChI Key

RIPCVIIDQFBUJP-UHFFFAOYSA-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
Vismia cayennensis	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzophenones

Direct Parent

Benzophenones

Alternative Parents

Substituents

Benzophenone
Diphenylmethane
Aryl-phenylketone
Methoxyphenol
Phenoxy compound
Anisole
Benzoyl
Methoxybenzene
Phenol ether
Aryl ketone
Resorcinol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Vinylogous acid
Ketone
Ether
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
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	4.5	ALOGPS
logP	7.12	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	6.71	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	117.52 m³·mol⁻¹	ChemAxon
Polarizability	43.58 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

C00049331

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163105818

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Vismiaphenone D (NP0082464)

MOL for NP0082464 (Vismiaphenone D)

3D MOL for NP0082464 (Vismiaphenone D)

3D SDF for NP0082464 (Vismiaphenone D)

3D-SDF for NP0082464 (Vismiaphenone D)

PDB for NP0082464 (Vismiaphenone D)

3D PDB for NP0082464 (Vismiaphenone D)

SMILES for NP0082464 (Vismiaphenone D)

INCHI for NP0082464 (Vismiaphenone D)

Structure for NP0082464 (Vismiaphenone D)

3D Structure for NP0082464 (Vismiaphenone D)