NP-MRD: Showing NP-Card for Nomilin (NP0048318)

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Record Information

Version

2.0

Created at

2022-03-17 20:54:33 UTC

Updated at

2022-03-17 20:54:33 UTC

NP-MRD ID

NP0048318

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Nomilin

Description

Nomilin belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17. Nomilin is an extremely weak basic (essentially neutral) compound (based on its pKa). Nomilin is a bitter tasting compound. Outside of the human body, nomilin has been detected, but not quantified in, several different foods, such as citrus, lemons, mandarin orange (clementine, tangerine), and sweet oranges. Nomilin is found in Azadiractica indica, Citrus aurantium, Citrus depressa, Citrus erythrosa , Citrus hanaju, Citrus hystrix, Citrus cavaleriei, Citrus junos, Citrus maxima, Citrus medica, Citrus natsudaidai, Citrus paradisi L. , Citrus sphaerocarpa, Citrus spp., Citrus tamurana, Citrus tamurana Hort. , Citrus tangemna, Citrus unshiu Markovich , Ciyrus junos, Microula sikkimensis, Phellodendron amurense and Skimmia japonica. This could make nomilin a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05061308422D          

 37 42  0  0  0  0            999 V2000
    0.8126    2.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4225   -2.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4076   -2.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7960    1.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5555    0.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9562    0.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3204    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2292    2.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0582    0.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0215    2.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1725   -1.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1062   -0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8966    2.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5812    1.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5340    1.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2711   -0.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4839   -1.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9103   -1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9201   -0.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2955   -0.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4846    0.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1239   -0.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8093   -1.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7468    0.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5332   -0.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9596   -0.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6975   -0.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2202    1.1213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5989   -1.9866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1190   -0.8777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8124   -0.8795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1980    2.9685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514    0.7206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1732    0.3985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0174   -1.6904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6481   -1.1631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 14  1  1  0  0  0  0
 15  8  1  0  0  0  0
 15 13  2  0  0  0  0
 16  7  1  0  0  0  0
 17 11  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20 12  1  0  0  0  0
 21 15  1  0  0  0  0
 23 22  1  0  0  0  0
 24  2  1  0  0  0  0
 24  3  1  0  0  0  0
 24 17  1  0  0  0  0
 25  4  1  0  0  0  0
 25  9  1  0  0  0  0
 25 21  1  0  0  0  0
 26  5  1  0  0  0  0
 26 16  1  0  0  0  0
 26 17  1  0  0  0  0
 26 19  1  0  0  0  0
 27  6  1  0  0  0  0
 27 16  1  0  0  0  0
 27 18  1  0  0  0  0
 28 22  1  0  0  0  0
 28 25  1  0  0  0  0
 28 27  1  0  0  0  0
 29 14  2  0  0  0  0
 30 18  2  0  0  0  0
 31 20  2  0  0  0  0
 32 23  2  0  0  0  0
 33 10  1  0  0  0  0
 33 13  1  0  0  0  0
 34 14  1  0  0  0  0
 34 19  1  0  0  0  0
 35 21  1  0  0  0  0
 35 23  1  0  0  0  0
 36 20  1  0  0  0  0
 36 24  1  0  0  0  0
 37 22  1  0  0  0  0
 37 28  1  0  0  0  0
M  END


  Mrv0541 05061308422D          

 37 42  0  0  0  0            999 V2000
    0.8126    2.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4225   -2.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4076   -2.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7960    1.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5555    0.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9562    0.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3204    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2292    2.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0582    0.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0215    2.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1725   -1.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1062   -0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8966    2.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5812    1.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5340    1.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2711   -0.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4839   -1.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9103   -1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9201   -0.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2955   -0.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4846    0.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1239   -0.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8093   -1.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7468    0.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5332   -0.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9596   -0.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6975   -0.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2202    1.1213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5989   -1.9866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1190   -0.8777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8124   -0.8795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1980    2.9685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514    0.7206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1732    0.3985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0174   -1.6904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6481   -1.1631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 14  1  1  0  0  0  0
 15  8  1  0  0  0  0
 15 13  2  0  0  0  0
 16  7  1  0  0  0  0
 17 11  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20 12  1  0  0  0  0
 21 15  1  0  0  0  0
 23 22  1  0  0  0  0
 24  2  1  0  0  0  0
 24  3  1  0  0  0  0
 24 17  1  0  0  0  0
 25  4  1  0  0  0  0
 25  9  1  0  0  0  0
 25 21  1  0  0  0  0
 26  5  1  0  0  0  0
 26 16  1  0  0  0  0
 26 17  1  0  0  0  0
 26 19  1  0  0  0  0
 27  6  1  0  0  0  0
 27 16  1  0  0  0  0
 27 18  1  0  0  0  0
 28 22  1  0  0  0  0
 28 25  1  0  0  0  0
 28 27  1  0  0  0  0
 29 14  2  0  0  0  0
 30 18  2  0  0  0  0
 31 20  2  0  0  0  0
 32 23  2  0  0  0  0
 33 10  1  0  0  0  0
 33 13  1  0  0  0  0
 34 14  1  0  0  0  0
 34 19  1  0  0  0  0
 35 21  1  0  0  0  0
 35 23  1  0  0  0  0
 36 20  1  0  0  0  0
 36 24  1  0  0  0  0
 37 22  1  0  0  0  0
 37 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048318

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1CC(=O)OC(C)(C)C2CC(=O)C3(C)C(CCC4(C)C(OC(=O)C5OC345)C3=COC=C3)C12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H34O9/c1-14(29)34-19-12-20(31)36-24(2,3)17-11-18(30)27(6)16(26(17,19)5)7-9-25(4)21(15-8-10-33-13-15)35-23(32)22-28(25,27)37-22/h8,10,13,16-17,19,21-22H,7,9,11-12H2,1-6H3

> <INCHI_KEY>
KPDOJFFZKAUIOE-UHFFFAOYSA-N

> <FORMULA>
C28H34O9

> <MOLECULAR_WEIGHT>
514.5642

> <EXACT_MASS>
514.220282686

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
52.44543080059354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]icosan-13-yl acetate

> <ALOGPS_LOGP>
3.59

> <JCHEM_LOGP>
3.0173841356666666

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.84234147796594

> <JCHEM_PKA_STRONGEST_BASIC>
-3.160122211948679

> <JCHEM_POLAR_SURFACE_AREA>
121.64000000000001

> <JCHEM_REFRACTIVITY>
125.60609999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]icosan-13-yl acetate

> <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  C   UNK     0       1.517   3.936   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.655  -4.618   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.761  -4.932   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.086   2.441   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.904   0.418   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.518   0.206   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.331   1.063   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.761   3.959   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.709   1.752   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.373   5.449   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.055  -3.549   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.198  -0.385   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.274   4.107   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.085   2.458   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.463   3.129   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.239  -0.475   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.770  -2.701   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.433  -2.860   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.718  -0.133   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.552  -1.730   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.371   1.592   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.187  -1.482   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.565  -0.793   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.511  -3.587   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.994   0.903   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.862  -1.163   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.525  -1.323   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.902  -0.634   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.411   2.093   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.718  -3.708   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -2.089  -1.638   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      10.850  -1.642   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       7.836   5.541   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.149   1.345   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       9.657   0.744   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.032  -3.155   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       6.810  -2.171   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   24                                                            
CONECT    3   24                                                            
CONECT    4   25                                                            
CONECT    5   26                                                            
CONECT    6   27                                                            
CONECT    7    9   16                                                       
CONECT    8   10   15                                                       
CONECT    9    7   25                                                       
CONECT   10    8   33                                                       
CONECT   11   17   18                                                       
CONECT   12   19   20                                                       
CONECT   13   15   33                                                       
CONECT   14    1   29   34                                                  
CONECT   15    8   13   21                                                  
CONECT   16    7   26   27                                                  
CONECT   17   11   24   26                                                  
CONECT   18   11   27   30                                                  
CONECT   19   12   26   34                                                  
CONECT   20   12   31   36                                                  
CONECT   21   15   25   35                                                  
CONECT   22   23   28   37                                                  
CONECT   23   22   32   35                                                  
CONECT   24    2    3   17   36                                             
CONECT   25    4    9   21   28                                             
CONECT   26    5   16   17   19                                             
CONECT   27    6   16   18   28                                             
CONECT   28   22   25   27   37                                             
CONECT   29   14                                                            
CONECT   30   18                                                            
CONECT   31   20                                                            
CONECT   32   23                                                            
CONECT   33   10   13                                                       
CONECT   34   14   19                                                       
CONECT   35   21   23                                                       
CONECT   36   20   24                                                       
CONECT   37   22   28                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   84    0
END

View in JSmol

Synonyms

Value	Source
1-(Acetyloxy)-1,2-dihydroobacunoic acid .epislon.-lactone	HMDB
1-(Acetyloxy)-1,2-dihydroobacunoic acid eta-lactone	HMDB
Obacunoic acid, 1-(acetyloxy)-1,2-dihydro-, eta-lactone	HMDB
7-(Furan-3-yl)-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]icosan-13-yl acetic acid	Generator
Nomilin	MeSH

Chemical Formula

C₂₈H₃₄O₉

Average Mass

514.5642 Da

Monoisotopic Mass

514.22028 Da

IUPAC Name

7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]icosan-13-yl acetate

Traditional Name

7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]icosan-13-yl acetate

CAS Registry Number

1063-77-0

SMILES

CC(=O)OC1CC(=O)OC(C)(C)C2CC(=O)C3(C)C(CCC4(C)C(OC(=O)C5OC345)C3=COC=C3)C12C

InChI Identifier

InChI=1S/C28H34O9/c1-14(29)34-19-12-20(31)36-24(2,3)17-11-18(30)27(6)16(26(17,19)5)7-9-25(4)21(15-8-10-33-13-15)35-23(32)22-28(25,27)37-22/h8,10,13,16-17,19,21-22H,7,9,11-12H2,1-6H3

InChI Key

KPDOJFFZKAUIOE-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Azadiractica indica	-	KNApSAcK
Citrus aurantium	LOTUS Database	35616633
Citrus depressa	LOTUS Database	35616633
Citrus erythrosa	Plant	KNApSAcK
Citrus hanaju	LOTUS Database	35616633
Citrus hystrix	LOTUS Database	35616633
Citrus ichangensis	LOTUS Database	35616633
Citrus junos	LOTUS Database	35616633
Citrus limon	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Citrus maxima	LOTUS Database	35616633
Citrus medica	LOTUS Database	35616633
Citrus natsudaidai	LOTUS Database	35616633
Citrus paradisi L.	Plant	KNApSAcK
Citrus reticulata	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Citrus sphaerocarpa	LOTUS Database	35616633
Citrus spp.	Plant	KNApSAcK
Citrus tamurana	LOTUS Database	35616633
Citrus tamurana Hort.	Plant	KNApSAcK
Citrus tangemna	Plant	KNApSAcK
Citrus unshiu Markovich	Plant	KNApSAcK
Citrus X sinensis (L.) Osbeck (pro. sp.)	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Ciyrus junos	-	KNApSAcK
Microula sikkimensis	LOTUS Database	35616633
Phellodendron amurense	LOTUS Database	35616633
Skimmia japonica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Limonoids

Alternative Parents

Substituents

Limonoid skeleton
Naphthopyran
Naphthalene
Tricarboxylic acid or derivatives
Caprolactone
1,4-dioxepane
Delta valerolactone
Dioxepane
Oxepane
Delta_valerolactone
Pyran
Oxane
Heteroaromatic compound
Furan
Carboxylic acid ester
Ketone
Lactone
Organoheterocyclic compound
Ether
Oxirane
Oxacycle
Dialkyl ether
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	3.59	ALOGPS
logP	3.02	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	17.84	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	121.64 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	125.61 m³·mol⁻¹	ChemAxon
Polarizability	52.45 Å³	ChemAxon
Number of Rings	6	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

HMDB0035772

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

326240

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Nomilin (NP0048318)

MOL for NP0048318 (Nomilin)

3D MOL for NP0048318 (Nomilin)

3D SDF for NP0048318 (Nomilin)

3D-SDF for NP0048318 (Nomilin)

PDB for NP0048318 (Nomilin)

3D PDB for NP0048318 (Nomilin)

SMILES for NP0048318 (Nomilin)

INCHI for NP0048318 (Nomilin)

Structure for NP0048318 (Nomilin)

3D Structure for NP0048318 (Nomilin)