NP-MRD: Showing NP-Card for 3-hydroxy-16,17-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2(19),3,5,14(18),15-hexaen-9-one (NP0322016)

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Record Information

Version

2.0

Created at

2022-09-12 00:32:22 UTC

Updated at

2022-09-12 00:32:22 UTC

NP-MRD ID

NP0322016

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-hydroxy-16,17-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2(19),3,5,14(18),15-hexaen-9-one

Description

5-Deoxymyricanone belongs to the class of organic compounds known as meta,meta-bridged biphenyls. These are cyclic diarylheptanoids where the two aryl groups are linked to each other by an ether group conjugated to their 3-position. 5-Deoxymyricanone is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 5-deoxymyricanone has been detected, but not quantified in, fruits. 3-hydroxy-16,17-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2(19),3,5,14(18),15-hexaen-9-one is found in Morella rubra. This could make 5-deoxymyricanone a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061305302D          

 25 27  0  0  0  0            999 V2000
   -1.2169    2.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169    1.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314    0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169   -0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -1.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0709   -1.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6134   -2.4487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6421   -1.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3848   -0.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0698    0.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2244    0.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410    2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410    1.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9265    0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5024    2.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5024    3.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410    3.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9265    3.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9265    2.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121    2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121    1.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5024    0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5024    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4656   -1.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  2  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  2  0  0  0  0
 14 15  2  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  9 25  1  0  0  0  0
 25 10  1  0  0  0  0
M  END

     RDKit          2D

 49 51  0  0  0  0  0  0  0  0999 V2000
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7447    2.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1472    2.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6363    2.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4555    4.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0755    4.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8763    3.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964    4.5368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8707    1.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5678    0.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5678   -0.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0242   -1.2663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8707   -2.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6363   -3.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1472   -3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7447   -2.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -2.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0490   -0.5490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510   -2.0490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    2.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    4.0981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.0981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2820    4.0389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6546    5.1631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8947    6.3390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3156    6.0258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2297    3.3772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0500    2.2132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4784    1.3971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9704    0.0607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3598   -2.4164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3031   -3.3710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5446   -3.8946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4915   -4.2940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5765   -4.4051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4584   -4.2693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5966   -3.9425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3422   -3.2685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
 11 16  2  0
 16 17  1  0
 16 15  1  0
 15 14  2  0
 14 13  1  0
 13 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 13 12  2  0
  8  3  1  0
 12 11  1  0
 25  5  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
 10 31  1  0
 10 32  1  0
 10 33  1  0
 17 37  1  0
 15 36  1  0
 14 35  1  0
 18 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 24 47  1  0
 25 48  1  0
 25 49  1  0
 12 34  1  0
M  END


  Mrv0541 05061305302D          

 25 27  0  0  0  0            999 V2000
   -1.2169    2.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169    1.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314    0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169   -0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -1.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0709   -1.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6134   -2.4487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6421   -1.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3848   -0.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0698    0.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2244    0.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410    2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410    1.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9265    0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5024    2.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5024    3.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410    3.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9265    3.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9265    2.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121    2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121    1.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5024    0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5024    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4656   -1.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  2  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  2  0  0  0  0
 14 15  2  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  9 25  1  0  0  0  0
 25 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0322016

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=CC(=C1OC)C1=C(O)C=CC(CCC(=O)CCCC2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O4/c1-24-20-13-15-5-3-4-6-16(22)9-7-14-8-10-19(23)17(11-14)18(12-15)21(20)25-2/h8,10-13,23H,3-7,9H2,1-2H3

> <INCHI_KEY>
UCIYWYZLILBGOL-UHFFFAOYSA-N

> <FORMULA>
C21H24O4

> <MOLECULAR_WEIGHT>
340.4129

> <EXACT_MASS>
340.167459256

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.817743496845154

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-16,17-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one

> <ALOGPS_LOGP>
4.34

> <JCHEM_LOGP>
4.608305800666666

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.95916932949684

> <JCHEM_PKA_STRONGEST_BASIC>
-4.601027189204051

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
98.02809999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-16,17-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  O   UNK     0      -2.272   4.013   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.272   2.473   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.605   1.703   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.605   0.163   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.272  -0.607   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.873  -2.094   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.132  -1.970   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.145  -4.571   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.199  -3.032   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.585  -0.763   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.864   0.062   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.152   1.384   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.063   4.013   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.063   2.473   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.729   1.703   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.938   4.783   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.938   6.323   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.063   7.093   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.729   6.323   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.729   4.783   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.396   4.013   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.396   2.473   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.938   1.703   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.938   0.163   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.736  -2.415   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   23                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   24                                                  
CONECT    6    5    7                                                       
CONECT    7    6    9                                                       
CONECT    8    9                                                            
CONECT    9    7    8   25                                                  
CONECT   10   11   25                                                       
CONECT   11   10   12                                                       
CONECT   12   11   14                                                       
CONECT   13   14   20                                                       
CONECT   14   12   13   15                                                  
CONECT   15   14   22                                                       
CONECT   16   17   21                                                       
CONECT   17   16                                                            
CONECT   18   19                                                            
CONECT   19   18   20                                                       
CONECT   20   13   19   21                                                  
CONECT   21   16   20   22                                                  
CONECT   22   15   21   23                                                  
CONECT   23    2   22   24                                                  
CONECT   24    5   23                                                       
CONECT   25    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₄O₄

Average Mass

340.4129 Da

Monoisotopic Mass

340.16746 Da

IUPAC Name

3-hydroxy-16,17-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one

Traditional Name

3-hydroxy-16,17-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-one

CAS Registry Number

Not Available

SMILES

COC1=CC2=CC(=C1OC)C1=C(O)C=CC(CCC(=O)CCCC2)=C1

InChI Identifier

InChI=1S/C21H24O4/c1-24-20-13-15-5-3-4-6-16(22)9-7-14-8-10-19(23)17(11-14)18(12-15)21(20)25-2/h8,10-13,23H,3-7,9H2,1-2H3

InChI Key

UCIYWYZLILBGOL-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Morella rubra	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as meta,meta-bridged biphenyls. These are cyclic diarylheptanoids where the two aryl groups are linked to each other by an ether group conjugated to their 3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Diarylheptanoids

Sub Class

Cyclic diarylheptanoids

Direct Parent

Meta,meta-bridged biphenyls

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aromatic homopolycyclic 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	4.34	ALOGPS
logP	4.61	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	8.96	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	98.03 m³·mol⁻¹	ChemAxon
Polarizability	36.82 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	No	ChemAxon

External Links

HMDB ID

HMDB0030799

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB002740

KNApSAcK ID

Not Available

Chemspider ID

10273166

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21637794

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-hydroxy-16,17-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2(19),3,5,14(18),15-hexaen-9-one (NP0322016)

MOL for NP0322016 (3-hydroxy-16,17-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2(19),3,5,14(18),15-hexaen-9-one)

3D MOL for NP0322016 (3-hydroxy-16,17-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2(19),3,5,14(18),15-hexaen-9-one)

3D SDF for NP0322016 (3-hydroxy-16,17-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2(19),3,5,14(18),15-hexaen-9-one)

3D-SDF for NP0322016 (3-hydroxy-16,17-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2(19),3,5,14(18),15-hexaen-9-one)

PDB for NP0322016 (3-hydroxy-16,17-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2(19),3,5,14(18),15-hexaen-9-one)

3D PDB for NP0322016 (3-hydroxy-16,17-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2(19),3,5,14(18),15-hexaen-9-one)

SMILES for NP0322016 (3-hydroxy-16,17-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2(19),3,5,14(18),15-hexaen-9-one)

INCHI for NP0322016 (3-hydroxy-16,17-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2(19),3,5,14(18),15-hexaen-9-one)

Structure for NP0322016 (3-hydroxy-16,17-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2(19),3,5,14(18),15-hexaen-9-one)

3D Structure for NP0322016 (3-hydroxy-16,17-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2(19),3,5,14(18),15-hexaen-9-one)