NP-MRD: Showing NP-Card for 7-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-4,7,16,17-tetrahydroxy-8,12-dimethyl-18-oxapentacyclo[13.2.1.0³,¹¹.0⁴,⁸.0¹²,¹⁷]octadecan-13-one (NP0272191)

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Record Information

Version

2.0

Created at

2022-09-08 18:43:57 UTC

Updated at

2022-09-08 18:43:57 UTC

NP-MRD ID

NP0272191

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-4,7,16,17-tetrahydroxy-8,12-dimethyl-18-oxapentacyclo[13.2.1.0³,¹¹.0⁴,⁸.0¹²,¹⁷]octadecan-13-one

Description

Withaperuvin D belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring. Withaperuvin D is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, withaperuvin D has been detected, but not quantified in, fruits. 7-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-4,7,16,17-tetrahydroxy-8,12-dimethyl-18-oxapentacyclo[13.2.1.0³,¹¹.0⁴,⁸.0¹²,¹⁷]octadecan-13-one is found in Physalis peruviana. This could make withaperuvin D a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05061305002D          

 37 42  0  0  0  0            999 V2000
    7.4438    0.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3266    2.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1625   -1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3785   -1.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3595   -1.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4422   -1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2643   -1.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9848    0.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3923   -0.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1644    0.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2857   -0.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6388    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0801    1.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0907   -0.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5614   -0.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2280    0.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4238   -1.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5872   -0.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2878    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3117    0.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2751    1.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7350   -0.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2225   -0.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3407   -1.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3835   -0.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5534   -0.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0766    0.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3209   -1.9261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3234   -0.6192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7165    1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1280   -1.3129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    0.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093   -1.6210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007   -0.0152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4162    1.0619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0286    0.3280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 13  1  1  0  0  0  0
 13 10  1  0  0  0  0
 14  2  1  0  0  0  0
 14 13  2  0  0  0  0
 15  6  1  0  0  0  0
 16 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17 12  1  0  0  0  0
 18 12  1  0  0  0  0
 19 10  1  0  0  0  0
 20 11  1  0  0  0  0
 21 17  1  0  0  0  0
 22 14  1  0  0  0  0
 23  3  1  0  0  0  0
 23  7  1  0  0  0  0
 24  4  1  0  0  0  0
 24 15  1  0  0  0  0
 24 18  1  0  0  0  0
 25  5  1  0  0  0  0
 25 19  1  0  0  0  0
 26  8  1  0  0  0  0
 26 16  1  0  0  0  0
 26 23  1  0  0  0  0
 27  9  1  0  0  0  0
 27 23  1  0  0  0  0
 27 25  1  0  0  0  0
 28 20  1  0  0  0  0
 28 21  1  0  0  0  0
 28 24  1  0  0  0  0
 29 18  2  0  0  0  0
 30 21  1  0  0  0  0
 31 22  2  0  0  0  0
 32 25  1  0  0  0  0
 33 26  1  0  0  0  0
 34 27  1  0  0  0  0
 35 28  1  0  0  0  0
 36 17  1  0  0  0  0
 36 20  1  0  0  0  0
 37 19  1  0  0  0  0
 37 22  1  0  0  0  0
M  END


  Mrv0541 05061305002D          

 37 42  0  0  0  0            999 V2000
    7.4438    0.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3266    2.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1625   -1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3785   -1.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3595   -1.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4422   -1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2643   -1.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9848    0.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3923   -0.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1644    0.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2857   -0.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6388    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0801    1.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0907   -0.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5614   -0.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2280    0.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4238   -1.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5872   -0.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2878    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3117    0.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2751    1.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7350   -0.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2225   -0.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3407   -1.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3835   -0.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5534   -0.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0766    0.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3209   -1.9261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3234   -0.6192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7165    1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1280   -1.3129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    0.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8093   -1.6210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007   -0.0152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4162    1.0619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0286    0.3280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 13  1  1  0  0  0  0
 13 10  1  0  0  0  0
 14  2  1  0  0  0  0
 14 13  2  0  0  0  0
 15  6  1  0  0  0  0
 16 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17 12  1  0  0  0  0
 18 12  1  0  0  0  0
 19 10  1  0  0  0  0
 20 11  1  0  0  0  0
 21 17  1  0  0  0  0
 22 14  1  0  0  0  0
 23  3  1  0  0  0  0
 23  7  1  0  0  0  0
 24  4  1  0  0  0  0
 24 15  1  0  0  0  0
 24 18  1  0  0  0  0
 25  5  1  0  0  0  0
 25 19  1  0  0  0  0
 26  8  1  0  0  0  0
 26 16  1  0  0  0  0
 26 23  1  0  0  0  0
 27  9  1  0  0  0  0
 27 23  1  0  0  0  0
 27 25  1  0  0  0  0
 28 20  1  0  0  0  0
 28 21  1  0  0  0  0
 28 24  1  0  0  0  0
 29 18  2  0  0  0  0
 30 21  1  0  0  0  0
 31 22  2  0  0  0  0
 32 25  1  0  0  0  0
 33 26  1  0  0  0  0
 34 27  1  0  0  0  0
 35 28  1  0  0  0  0
 36 17  1  0  0  0  0
 36 20  1  0  0  0  0
 37 19  1  0  0  0  0
 37 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0272191

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C(C)C(=O)OC(C1)C(C)(O)C1(O)CCC2(O)C3CC4OC5CC(=O)C(C)(C3CCC12C)C4(O)C5O

> <INCHI_IDENTIFIER>
InChI=1S/C28H40O9/c1-13-10-19(37-22(31)14(13)2)25(5,32)27(34)9-8-26(33)16-11-20-28(35)21(30)17(36-20)12-18(29)24(28,4)15(16)6-7-23(26,27)3/h15-17,19-21,30,32-35H,6-12H2,1-5H3

> <INCHI_KEY>
DMAZCUJZFYKTRY-UHFFFAOYSA-N

> <FORMULA>
C28H40O9

> <MOLECULAR_WEIGHT>
520.6118

> <EXACT_MASS>
520.267232878

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
54.940512598019815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-1-hydroxyethyl]-4,7,16,17-tetrahydroxy-8,12-dimethyl-18-oxapentacyclo[13.2.1.0³,¹¹.0⁴,⁸.0¹²,¹⁷]octadecan-13-one

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
0.7018875293333329

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.799927704223862

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.122805555692773

> <JCHEM_PKA_STRONGEST_BASIC>
-3.201006701285194

> <JCHEM_POLAR_SURFACE_AREA>
153.74999999999997

> <JCHEM_REFRACTIVITY>
129.88749999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-4,7,16,17-tetrahydroxy-8,12-dimethyl-18-oxapentacyclo[13.2.1.0³,¹¹.0⁴,⁸.0¹²,¹⁷]octadecan-13-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  C   UNK     0      13.895   1.621   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.810   3.888   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.770  -3.041   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.573  -2.928   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.004  -3.460   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.559  -2.860   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.093  -2.989   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.438   0.724   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.788  -0.018   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.932  -0.185   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.040   1.227   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.533  -1.036   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.392   1.285   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.350   2.418   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.903  -1.467   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.781  -0.202   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.426   0.697   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.791  -2.067   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.429  -0.521   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.404   1.436   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.582   0.326   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.847   2.082   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.972  -1.724   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.282  -1.416   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.969  -1.991   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.316  -0.330   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.500  -1.530   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.010   0.042   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.599  -3.595   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.604  -1.156   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       8.804   3.215   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      11.439  -2.451   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.809   1.124   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       8.977  -3.026   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       3.548  -0.028   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.777   1.982   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       9.387   0.612   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   14                                                            
CONECT    3   23                                                            
CONECT    4   24                                                            
CONECT    5   25                                                            
CONECT    6    7   15                                                       
CONECT    7    6   23                                                       
CONECT    8    9   26                                                       
CONECT    9    8   27                                                       
CONECT   10   13   19                                                       
CONECT   11   16   20                                                       
CONECT   12   17   18                                                       
CONECT   13    1   10   14                                                  
CONECT   14    2   13   22                                                  
CONECT   15    6   16   24                                                  
CONECT   16   11   15   26                                                  
CONECT   17   12   21   36                                                  
CONECT   18   12   24   29                                                  
CONECT   19   10   25   37                                                  
CONECT   20   11   28   36                                                  
CONECT   21   17   28   30                                                  
CONECT   22   14   31   37                                                  
CONECT   23    3    7   26   27                                             
CONECT   24    4   15   18   28                                             
CONECT   25    5   19   27   32                                             
CONECT   26    8   16   23   33                                             
CONECT   27    9   23   25   34                                             
CONECT   28   20   21   24   35                                             
CONECT   29   18                                                            
CONECT   30   21                                                            
CONECT   31   22                                                            
CONECT   32   25                                                            
CONECT   33   26                                                            
CONECT   34   27                                                            
CONECT   35   28                                                            
CONECT   36   17   20                                                       
CONECT   37   19   22                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   84    0
END

View in JSmol

Synonyms

Value	Source
4b,5a,14a,17b,20S-Pentahydroxy-3a,6a-oxido-1-oxo-24-ergosten-26,22R-olide	HMDB

Chemical Formula

C₂₈H₄₀O₉

Average Mass

520.6118 Da

Monoisotopic Mass

520.26723 Da

IUPAC Name

7-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-1-hydroxyethyl]-4,7,16,17-tetrahydroxy-8,12-dimethyl-18-oxapentacyclo[13.2.1.0³,¹¹.0⁴,⁸.0¹²,¹⁷]octadecan-13-one

Traditional Name

7-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-4,7,16,17-tetrahydroxy-8,12-dimethyl-18-oxapentacyclo[13.2.1.0³,¹¹.0⁴,⁸.0¹²,¹⁷]octadecan-13-one

CAS Registry Number

Not Available

SMILES

CC1=C(C)C(=O)OC(C1)C(C)(O)C1(O)CCC2(O)C3CC4OC5CC(=O)C(C)(C3CCC12C)C4(O)C5O

InChI Identifier

InChI=1S/C28H40O9/c1-13-10-19(37-22(31)14(13)2)25(5,32)27(34)9-8-26(33)16-11-20-28(35)21(30)17(36-20)12-18(29)24(28,4)15(16)6-7-23(26,27)3/h15-17,19-21,30,32-35H,6-12H2,1-5H3

InChI Key

DMAZCUJZFYKTRY-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Physalis peruviana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Withanolides and derivatives

Alternative Parents

Substituents

Withanolide-skeleton
5-hydroxysteroid
Hydroxysteroid
Naphthofuran
Dihydropyranone
Oxepane
Pyran
Monosaccharide
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Ketone
Lactone
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Polyol
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Alcohol
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
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	0.62	ALOGPS
logP	0.7	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	12.12	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	153.75 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	129.89 m³·mol⁻¹	ChemAxon
Polarizability	54.94 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

HMDB0030116

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB001917

KNApSAcK ID

Not Available

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

131750960

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-4,7,16,17-tetrahydroxy-8,12-dimethyl-18-oxapentacyclo[13.2.1.0³,¹¹.0⁴,⁸.0¹²,¹⁷]octadecan-13-one (NP0272191)

MOL for NP0272191 (7-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-4,7,16,17-tetrahydroxy-8,12-dimethyl-18-oxapentacyclo[13.2.1.0³,¹¹.0⁴,⁸.0¹²,¹⁷]octadecan-13-one)

3D MOL for NP0272191 (7-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-4,7,16,17-tetrahydroxy-8,12-dimethyl-18-oxapentacyclo[13.2.1.0³,¹¹.0⁴,⁸.0¹²,¹⁷]octadecan-13-one)

3D SDF for NP0272191 (7-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-4,7,16,17-tetrahydroxy-8,12-dimethyl-18-oxapentacyclo[13.2.1.0³,¹¹.0⁴,⁸.0¹²,¹⁷]octadecan-13-one)

3D-SDF for NP0272191 (7-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-4,7,16,17-tetrahydroxy-8,12-dimethyl-18-oxapentacyclo[13.2.1.0³,¹¹.0⁴,⁸.0¹²,¹⁷]octadecan-13-one)

PDB for NP0272191 (7-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-4,7,16,17-tetrahydroxy-8,12-dimethyl-18-oxapentacyclo[13.2.1.0³,¹¹.0⁴,⁸.0¹²,¹⁷]octadecan-13-one)

3D PDB for NP0272191 (7-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-4,7,16,17-tetrahydroxy-8,12-dimethyl-18-oxapentacyclo[13.2.1.0³,¹¹.0⁴,⁸.0¹²,¹⁷]octadecan-13-one)

SMILES for NP0272191 (7-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-4,7,16,17-tetrahydroxy-8,12-dimethyl-18-oxapentacyclo[13.2.1.0³,¹¹.0⁴,⁸.0¹²,¹⁷]octadecan-13-one)

INCHI for NP0272191 (7-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-4,7,16,17-tetrahydroxy-8,12-dimethyl-18-oxapentacyclo[13.2.1.0³,¹¹.0⁴,⁸.0¹²,¹⁷]octadecan-13-one)

Structure for NP0272191 (7-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-4,7,16,17-tetrahydroxy-8,12-dimethyl-18-oxapentacyclo[13.2.1.0³,¹¹.0⁴,⁸.0¹²,¹⁷]octadecan-13-one)

3D Structure for NP0272191 (7-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-4,7,16,17-tetrahydroxy-8,12-dimethyl-18-oxapentacyclo[13.2.1.0³,¹¹.0⁴,⁸.0¹²,¹⁷]octadecan-13-one)