NP-MRD: Showing NP-Card for Ammoresinol (NP0051433)

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Record Information

Version

2.0

Created at

2022-04-27 22:48:04 UTC

Updated at

2022-04-27 22:48:04 UTC

NP-MRD ID

NP0051433

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ammoresinol

Description

Ammoresinol belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Ammoresinol is found in Dorema ammoniacum . Based on a literature review very few articles have been published on Ammoresinol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282200482D          

 28 29  0  0  0  0            999 V2000
   -0.7145   -0.4125    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
    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
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    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
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  4 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  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
 22 24  1  0  0  0  0
 18 25  1  0  0  0  0
 14 26  1  0  0  0  0
  7 27  1  0  0  0  0
  2 28  1  0  0  0  0
M  END

     RDKit          3D

 58 59  0  0  0  0  0  0  0  0999 V2000
    7.7515   -1.5296    1.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8211   -1.5313    0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8810   -2.5833   -0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9124   -0.5585    0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9809   -0.5490   -0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5420   -0.6976   -0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9536    0.3474    0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3605    0.5741    1.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9771    1.1034   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3799    2.1416    0.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0953    1.9487    1.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083    1.9365   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9688    3.0650   -1.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6203    0.8205   -0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4820    0.6672   -1.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8682    0.3940   -1.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2917   -0.8409   -0.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4159   -1.8928   -0.7049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6271   -1.0240   -0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0555   -2.2581    0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3550   -2.4628    0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2756   -1.4222    0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5966   -1.6275    0.7679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8109   -0.2034   -0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5131    0.0296   -0.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0743    1.1804   -0.8508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8226    1.3954   -1.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5718    2.5625   -1.5900 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0414   -0.4946    1.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6433   -2.1474    1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2450   -2.0437    2.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1843   -2.0799   -1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6635   -3.3283   -0.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8747   -3.0469   -0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8720    0.2103    1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3224   -1.2325   -1.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1059    0.4752   -1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3930   -1.7110    0.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0084   -0.7277   -1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0263    1.4045    2.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8707   -0.3613    2.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4337    0.6076    2.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5992    0.9768   -1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8620    2.3683    1.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437    3.0997    0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2362    1.0605    1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4210    2.8442    1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5368    3.9854   -0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9542    3.3440   -1.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3453    2.8317   -1.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5666   -0.0075    0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0719   -0.1977   -2.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3959    1.5327   -2.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4595   -1.7826   -0.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3315   -3.0576    0.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7227   -3.4190    0.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2411   -1.9190    0.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5137    0.6087   -0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 16  1  0
 25 19  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  8 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 13 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 18 54  1  0
 20 55  1  0
 21 56  1  0
 23 57  1  0
 24 58  1  0
M  END


  Mrv1652304282200482D          

 28 29  0  0  0  0            999 V2000
   -0.7145   -0.4125    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
    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
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    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
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  4 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  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
 22 24  1  0  0  0  0
 18 25  1  0  0  0  0
 14 26  1  0  0  0  0
  7 27  1  0  0  0  0
  2 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0051433

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC1=C(O)C2=CC=C(O)C=C2OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H30O4/c1-16(2)7-5-8-17(3)9-6-10-18(4)11-13-21-23(26)20-14-12-19(25)15-22(20)28-24(21)27/h7,9,11-12,14-15,25-26H,5-6,8,10,13H2,1-4H3/b17-9+,18-11+

> <INCHI_KEY>
BRIROITVQMZRGP-XURGJTJWSA-N

> <FORMULA>
C24H30O4

> <MOLECULAR_WEIGHT>
382.5

> <EXACT_MASS>
382.214409446

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
43.86475335832856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,7-dihydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-2H-chromen-2-one

> <ALOGPS_LOGP>
5.98

> <JCHEM_LOGP>
5.656372043999999

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.025018294381196

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.532020794092152

> <JCHEM_PKA_STRONGEST_BASIC>
-6.93832804575579

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
116.58569999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ammoresinol

> <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      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003  13.090   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   28                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   27                                                  
CONECT    8    7    9   12                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    4                                                       
CONECT   12    8   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   26                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   25                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   18                                                            
CONECT   26   14                                                            
CONECT   27    7                                                            
CONECT   28    2                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₀O₄

Average Mass

382.5000 Da

Monoisotopic Mass

382.21441 Da

IUPAC Name

4,7-dihydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-2H-chromen-2-one

Traditional Name

ammoresinol

CAS Registry Number

Not Available

SMILES

CC(C)=CCC\C(C)=C\CC\C(C)=C\CC1=C(O)C2=CC=C(O)C=C2OC1=O

InChI Identifier

InChI=1S/C24H30O4/c1-16(2)7-5-8-17(3)9-6-10-18(4)11-13-21-23(26)20-14-12-19(25)15-22(20)28-24(21)27/h7,9,11-12,14-15,25-26H,5-6,8,10,13H2,1-4H3/b17-9+,18-11+

InChI Key

BRIROITVQMZRGP-XURGJTJWSA-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
Dorema ammoniacum	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Sesquiterpenoid
Farsesane sesquiterpenoid
4-hydroxycoumarin
7-hydroxycoumarin
Hydroxycoumarin
Coumarin
Benzopyran
1-benzopyran
Pyranone
1-hydroxy-2-unsubstituted benzenoid
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Lactone
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

sesquiterpenoid (CHEBI:2671 )
coumarins (C09056 )

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	5.98	ALOGPS
logP	5.66	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	5.53	ChemAxon
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	116.59 m³·mol⁻¹	ChemAxon
Polarizability	43.86 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

C00002449

Chemspider ID

30791201

KEGG Compound ID

C09056

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54712597

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Ammoresinol (NP0051433)

MOL for NP0051433 (Ammoresinol)

3D MOL for NP0051433 (Ammoresinol)

3D SDF for NP0051433 (Ammoresinol)

3D-SDF for NP0051433 (Ammoresinol)

PDB for NP0051433 (Ammoresinol)

3D PDB for NP0051433 (Ammoresinol)

SMILES for NP0051433 (Ammoresinol)

INCHI for NP0051433 (Ammoresinol)

Structure for NP0051433 (Ammoresinol)

3D Structure for NP0051433 (Ammoresinol)