NP-MRD: Showing NP-Card for (1s,3r,8r,11s,12s,15r,16r)-15-[(2s,3s,4s,5s)-2-ethoxy-4-hydroxy-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-one (NP0186610)

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Record Information

Version

2.0

Created at

2022-09-04 02:31:40 UTC

Updated at

2022-09-04 02:31:40 UTC

NP-MRD ID

NP0186610

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,3r,8r,11s,12s,15r,16r)-15-[(2s,3s,4s,5s)-2-ethoxy-4-hydroxy-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-one

Description

(1S,3R,8R,11S,12S,15R,16R)-15-[(2S,3S,4S,5S)-2-ethoxy-4-hydroxy-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-6-one 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. (1s,3r,8r,11s,12s,15r,16r)-15-[(2s,3s,4s,5s)-2-ethoxy-4-hydroxy-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-one is found in Aglaia argentea. Based on a literature review very few articles have been published on (1S,3R,8R,11S,12S,15R,16R)-15-[(2S,3S,4S,5S)-2-ethoxy-4-hydroxy-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-6-one.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309042204312D          

 36 41  0  0  1  0            999 V2000
    4.0820    5.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    4.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0031    3.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7790    3.6479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4619    4.1109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1132    3.6045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9057    3.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5005    3.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2930    3.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3029    2.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8329    2.8286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2959    2.1457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    2.8554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5020    2.2041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7313    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971    1.4549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1995    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850    1.3097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3047    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608    1.0193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1486    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4327    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352    0.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411    1.7952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5214    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532    1.9404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3335    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774    2.2309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0373    2.9732    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
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 22 30  1  0  0  0  0
 30 31  1  1  0  0  0
 32 31  1  1  0  0  0
 19 32  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 14 35  1  0  0  0  0
 17 35  1  0  0  0  0
 35 36  1  1  0  0  0
M  END


  Mrv1652309042204312D          

 36 41  0  0  1  0            999 V2000
    4.0820    5.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    4.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0031    3.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7790    3.6479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4619    4.1109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1132    3.6045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9057    3.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5005    3.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2930    3.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3029    2.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8329    2.8286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2959    2.1457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    2.8554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5020    2.2041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7313    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971    1.4549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1995    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850    1.3097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3047    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608    1.0193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1486    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4327    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352    0.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411    1.7952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5214    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532    1.9404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3335    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774    2.2309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0373    2.9732    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
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 22 30  1  0  0  0  0
 30 31  1  1  0  0  0
 32 31  1  1  0  0  0
 19 32  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 14 35  1  0  0  0  0
 17 35  1  0  0  0  0
 35 36  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0186610

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCO[C@H]1O[C@@H](C=C(C)C)[C@@H](O)[C@@H]1[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CCC(=O)C4(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H50O4/c1-8-35-27-25(26(34)21(36-27)17-19(2)3)20-11-13-30(7)23-10-9-22-28(4,5)24(33)12-14-31(22)18-32(23,31)16-15-29(20,30)6/h17,20-23,25-27,34H,8-16,18H2,1-7H3/t20-,21+,22+,23+,25+,26-,27+,29-,30+,31-,32+/m1/s1

> <INCHI_KEY>
LLPHQTBJAXCIQA-RUOHOUBZSA-N

> <FORMULA>
C32H50O4

> <MOLECULAR_WEIGHT>
498.748

> <EXACT_MASS>
498.37091009

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
59.90583653196832

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,8R,11S,12S,15R,16R)-15-[(2S,3S,4S,5S)-2-ethoxy-4-hydroxy-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-one

> <JCHEM_LOGP>
6.390893031333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.88177393430285

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.717971942319519

> <JCHEM_PKA_STRONGEST_BASIC>
-3.359558942154303

> <JCHEM_POLAR_SURFACE_AREA>
55.76

> <JCHEM_REFRACTIVITY>
142.65359999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,8R,11S,12S,15R,16R)-15-[(2S,3S,4S,5S)-2-ethoxy-4-hydroxy-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       7.620   9.372   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.068   8.849   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       9.339   7.333   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      10.788   6.809   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      12.062   7.674   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      13.278   6.728   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.757   7.156   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.868   6.089   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.347   6.517   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.499   4.594   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.755   5.280   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      13.619   4.005   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      11.216   5.330   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.270   4.114   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.698   2.635   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.424   1.771   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.208   2.716   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.839   1.221   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.692   2.445   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.169   0.996   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.653   0.725   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.660   1.903   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.144   1.632   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.674   0.186   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.812   0.858   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.151   2.809   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.365   2.538   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.675   4.257   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.191   4.528   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.183   3.351   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.707   4.799   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.699   3.622   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.222   5.071   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.738   5.342   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.731   4.164   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.403   5.550   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   13                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    6   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    4   14                                                  
CONECT   14   13   15   35                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   35                                             
CONECT   18   17                                                            
CONECT   19   17   20   32                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   30                                                  
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   22   31   32                                             
CONECT   31   30   32                                                       
CONECT   32   31   19   30   33                                             
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   14   17   36                                             
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₅₀O₄

Average Mass

498.7480 Da

Monoisotopic Mass

498.37091 Da

IUPAC Name

(1S,3R,8R,11S,12S,15R,16R)-15-[(2S,3S,4S,5S)-2-ethoxy-4-hydroxy-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-one

Traditional Name

(1S,3R,8R,11S,12S,15R,16R)-15-[(2S,3S,4S,5S)-2-ethoxy-4-hydroxy-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-one

CAS Registry Number

Not Available

SMILES

CCO[C@H]1O[C@@H](C=C(C)C)[C@@H](O)[C@@H]1[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CCC(=O)C4(C)C

InChI Identifier

InChI=1S/C32H50O4/c1-8-35-27-25(26(34)21(36-27)17-19(2)3)20-11-13-30(7)23-10-9-22-28(4,5)24(33)12-14-31(22)18-32(23,31)16-15-29(20,30)6/h17,20-23,25-27,34H,8-16,18H2,1-7H3/t20-,21+,22+,23+,25+,26-,27+,29-,30+,31-,32+/m1/s1

InChI Key

LLPHQTBJAXCIQA-RUOHOUBZSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aglaia argentea	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

Cycloartanol-skeleton
Limonoid skeleton
9b,19-cyclo-lanostane-skeleton
Cycloartane-skeleton
22-hydroxysteroid
3-oxosteroid
Hydroxysteroid
Oxosteroid
3-oxo-5-alpha-steroid
Steroid
Monosaccharide
Tetrahydrofuran
Secondary alcohol
Ketone
Cyclic ketone
Organoheterocyclic compound
Acetal
Oxacycle
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	6.39	ChemAxon
pKa (Strongest Acidic)	13.72	ChemAxon
pKa (Strongest Basic)	-3.4	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	4	ChemAxon
Refractivity	142.65 m³·mol⁻¹	ChemAxon
Polarizability	59.91 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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8848315

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10672963

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,3r,8r,11s,12s,15r,16r)-15-[(2s,3s,4s,5s)-2-ethoxy-4-hydroxy-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-one (NP0186610)

MOL for NP0186610 ((1s,3r,8r,11s,12s,15r,16r)-15-[(2s,3s,4s,5s)-2-ethoxy-4-hydroxy-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-one)

3D MOL for NP0186610 ((1s,3r,8r,11s,12s,15r,16r)-15-[(2s,3s,4s,5s)-2-ethoxy-4-hydroxy-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-one)

3D SDF for NP0186610 ((1s,3r,8r,11s,12s,15r,16r)-15-[(2s,3s,4s,5s)-2-ethoxy-4-hydroxy-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-one)

3D-SDF for NP0186610 ((1s,3r,8r,11s,12s,15r,16r)-15-[(2s,3s,4s,5s)-2-ethoxy-4-hydroxy-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-one)

PDB for NP0186610 ((1s,3r,8r,11s,12s,15r,16r)-15-[(2s,3s,4s,5s)-2-ethoxy-4-hydroxy-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-one)

3D PDB for NP0186610 ((1s,3r,8r,11s,12s,15r,16r)-15-[(2s,3s,4s,5s)-2-ethoxy-4-hydroxy-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-one)

SMILES for NP0186610 ((1s,3r,8r,11s,12s,15r,16r)-15-[(2s,3s,4s,5s)-2-ethoxy-4-hydroxy-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-one)

INCHI for NP0186610 ((1s,3r,8r,11s,12s,15r,16r)-15-[(2s,3s,4s,5s)-2-ethoxy-4-hydroxy-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-one)

Structure for NP0186610 ((1s,3r,8r,11s,12s,15r,16r)-15-[(2s,3s,4s,5s)-2-ethoxy-4-hydroxy-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-one)

3D Structure for NP0186610 ((1s,3r,8r,11s,12s,15r,16r)-15-[(2s,3s,4s,5s)-2-ethoxy-4-hydroxy-5-(2-methylprop-1-en-1-yl)oxolan-3-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-one)