NP-MRD: Showing NP-Card for Nimolicinoic acid (NP0084266)

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Record Information

Version

2.0

Created at

2022-04-29 05:03:14 UTC

Updated at

2022-04-29 05:03:14 UTC

NP-MRD ID

NP0084266

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Nimolicinoic acid

Description

2-[(1R,2R,7R,9R,10R,14S,15S)-9-(acetyloxy)-2,6,6,10,15-pentamethyl-5,13-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-3,11-dien-14-yl]acetic acid belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group. Nimolicinoic acid is found in Azadirachta indica . Based on a literature review very few articles have been published on 2-[(1R,2R,7R,9R,10R,14S,15S)-9-(acetyloxy)-2,6,6,10,15-pentamethyl-5,13-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-3,11-dien-14-yl]acetic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292207032D          

 34 37  0  0  1  0            999 V2000
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6353    1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6328    1.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2951    0.8980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2314    2.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5117    2.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9799    3.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239    3.0805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9511    1.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2027   -0.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0307   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0596   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640   -1.3314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0685    0.0841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5607    0.9312    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  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 28 34  2  0  0  0  0
M  END

     RDKit          3D

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   -1.4772   -1.4202   -0.2087 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7670   -1.7187   -1.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0480   -0.9442   -0.0177 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9460   -2.0453   -0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3581   -1.5028   -0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4678   -0.1651    0.4987 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1854   -0.3182    1.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5092    0.8399   -0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0054    2.0320    0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.9030    0.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7637    2.7006    1.6532 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7435    0.5556    0.3506 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.8707   -0.1726   -2.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3556   -1.1749    2.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9615   -0.4946    2.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5213    0.6650    2.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7205   -0.0990    0.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1974   -3.8732    1.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9854   -3.3623    0.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1490   -2.6157   -1.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6152   -0.9205   -2.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8114   -2.0723   -1.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0686   -0.6135    1.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
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 20 22  1  0
  7 39  1  1
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M  END


  Mrv1652304292207032D          

 34 37  0  0  1  0            999 V2000
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6353    1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6328    1.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7633    1.5287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2314    2.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5117    2.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9799    3.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239    3.0805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0148    0.1221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2027   -0.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6708    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2640   -1.3314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0685    0.0841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  6  0  0  0
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 28 34  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0084266

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12C[C@@H](OC(C)=O)[C@@]3(C)C4=CC(=O)[C@@H](CC(O)=O)[C@]4(C)CC[C@]3([H])[C@@]1(C)C=CC(=O)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C26H34O6/c1-14(27)32-21-13-18-23(2,3)20(29)8-10-25(18,5)17-7-9-24(4)15(11-22(30)31)16(28)12-19(24)26(17,21)6/h8,10,12,15,17-18,21H,7,9,11,13H2,1-6H3,(H,30,31)/t15-,17-,18+,21-,24+,25-,26-/m1/s1

> <INCHI_KEY>
XJVLUCNCIAUVIT-IXLKXQKHSA-N

> <FORMULA>
C26H34O6

> <MOLECULAR_WEIGHT>
442.552

> <EXACT_MASS>
442.235538815

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
47.86238495881213

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1R,2R,7R,9R,10R,14S,15S)-9-(acetyloxy)-2,6,6,10,15-pentamethyl-5,13-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,11-dien-14-yl]acetic acid

> <ALOGPS_LOGP>
3.33

> <JCHEM_LOGP>
3.691515351000001

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.253885133947398

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8960968751687

> <JCHEM_POLAR_SURFACE_AREA>
97.74000000000001

> <JCHEM_REFRACTIVITY>
119.70749999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2R,7R,9R,10R,14S,15S)-9-(acetyloxy)-2,6,6,10,15-pentamethyl-5,13-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,11-dien-14-yl]acetic acid

> <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  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.519   3.664   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.381   2.992   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0       8.017   1.676   0.000  0.00  0.00           H+0
HETATM   12  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.032   4.031   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.555   5.479   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.563   6.657   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.071   5.750   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.509   2.583   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM   21  H   UNK     0       5.978  -0.043   0.000  0.00  0.00           H+0
HETATM   22  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.978  -1.480   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.452  -1.269   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.493  -2.485   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -0.128   0.157   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       1.047   1.738   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4    5   10                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    2    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   20                                             
CONECT    9    8                                                            
CONECT   10    8    3   11   12                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   13   19   20   26                                             
CONECT   19   18                                                            
CONECT   20   18    8   21   22                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26   29                                             
CONECT   25   24                                                            
CONECT   26   24   18   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   34                                                  
CONECT   29   28   24   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   28                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

View in JSmol

Synonyms

Value	Source
2-[(1R,2R,7R,9R,10R,14S,15S)-9-(Acetyloxy)-2,6,6,10,15-pentamethyl-5,13-dioxotetracyclo[8.7.0.0,.0,]heptadeca-3,11-dien-14-yl]acetate	Generator

Chemical Formula

C₂₆H₃₄O₆

Average Mass

442.5520 Da

Monoisotopic Mass

442.23554 Da

IUPAC Name

2-[(1R,2R,7R,9R,10R,14S,15S)-9-(acetyloxy)-2,6,6,10,15-pentamethyl-5,13-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,11-dien-14-yl]acetic acid

Traditional Name

[(1R,2R,7R,9R,10R,14S,15S)-9-(acetyloxy)-2,6,6,10,15-pentamethyl-5,13-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,11-dien-14-yl]acetic acid

CAS Registry Number

Not Available

SMILES

[H][C@@]12C[C@@H](OC(C)=O)[C@@]3(C)C4=CC(=O)[C@@H](CC(O)=O)[C@]4(C)CC[C@]3([H])[C@@]1(C)C=CC(=O)C2(C)C

InChI Identifier

InChI=1S/C26H34O6/c1-14(27)32-21-13-18-23(2,3)20(29)8-10-25(18,5)17-7-9-24(4)15(11-22(30)31)16(28)12-19(24)26(17,21)6/h8,10,12,15,17-18,21H,7,9,11,13H2,1-6H3,(H,30,31)/t15-,17-,18+,21-,24+,25-,26-/m1/s1

InChI Key

XJVLUCNCIAUVIT-IXLKXQKHSA-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
Azadirachta indica	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid esters

Direct Parent

Steroid esters

Alternative Parents

Substituents

Steroid ester
Steroid acid
3-oxo-delta-1-steroid
3-oxosteroid
3-oxo-5-alpha-steroid
Oxosteroid
16-oxosteroid
Delta-1-steroid
Cyclohexenone
Dicarboxylic acid or derivatives
Carboxylic acid ester
Cyclic ketone
Ketone
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic 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	3.33	ALOGPS
logP	3.69	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	4.25	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	97.74 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	119.71 m³·mol⁻¹	ChemAxon
Polarizability	47.86 Å³	ChemAxon
Number of Rings	4	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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00053563

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

71446639

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Nimolicinoic acid (NP0084266)

MOL for NP0084266 (Nimolicinoic acid)

3D MOL for NP0084266 (Nimolicinoic acid)

3D SDF for NP0084266 (Nimolicinoic acid)

3D-SDF for NP0084266 (Nimolicinoic acid)

PDB for NP0084266 (Nimolicinoic acid)

3D PDB for NP0084266 (Nimolicinoic acid)

SMILES for NP0084266 (Nimolicinoic acid)

INCHI for NP0084266 (Nimolicinoic acid)

Structure for NP0084266 (Nimolicinoic acid)

3D Structure for NP0084266 (Nimolicinoic acid)