NP-MRD: Showing NP-Card for 3-(9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl)-4-hydroxy-5-(2-isopropyl-3-methyloxiran-2-yl)oxolan-2-one (NP0324185)

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Record Information

Version

2.0

Created at

2022-09-12 04:06:15 UTC

Updated at

2022-09-12 04:06:15 UTC

NP-MRD ID

NP0324185

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-(9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl)-4-hydroxy-5-(2-isopropyl-3-methyloxiran-2-yl)oxolan-2-one

Description

3-(2,15-Dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-1(17),9-dien-14-yl)-4-hydroxy-5-[3-methyl-2-(propan-2-yl)oxiran-2-yl]oxolan-2-one belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 3-(9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl)-4-hydroxy-5-(2-isopropyl-3-methyloxiran-2-yl)oxolan-2-one is found in Gymnanthemum amygdalinum. 3-(2,15-Dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-1(17),9-dien-14-yl)-4-hydroxy-5-[3-methyl-2-(propan-2-yl)oxiran-2-yl]oxolan-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251505432D          

 45 51  0  0  0  0            999 V2000
    0.7554   -4.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2649   -5.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0816   -5.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8890   -5.3904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3384   -6.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1688   -6.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1084   -4.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4570   -3.8899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7373   -3.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2744   -2.4312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5671   -4.2136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

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  5 53  1  6
  9 54  1  1
 41 92  1  6
 42 93  1  0
 10 55  1  6
 11 56  1  0
 11 57  1  0
 12 58  1  0
 12 59  1  0
 13 60  1  6
 15 61  1  0
 16 62  1  0
 16 63  1  0
 17 64  1  6
 18 65  1  0
 18 66  1  0
 19 67  1  6
 32 79  1  0
 32 80  1  0
 33 81  1  0
 33 82  1  0
 35 83  1  0
 35 84  1  0
 35 85  1  0
 37 86  1  0
 38 87  1  0
 38 88  1  0
 40 89  1  0
 40 90  1  0
 40 91  1  0
 21 68  1  6
 23 69  1  1
 24 70  1  0
 24 71  1  0
 25 72  1  0
 26 73  1  1
 27 74  1  0
 28 75  1  6
 29 76  1  0
 30 77  1  1
 31 78  1  0
M  END


  Mrv1533004251505432D          

 45 51  0  0  0  0            999 V2000
    0.7554   -4.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2649   -5.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577   -6.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0816   -5.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8890   -5.3904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3384   -6.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1688   -6.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1084   -4.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4570   -3.8899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7373   -3.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2744   -2.4312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7912   -3.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5671   -4.2136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2974   -2.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1095   -2.1305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6413   -2.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534   -2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7337   -1.8401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3610   -3.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8928   -4.1678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5489   -3.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2686   -4.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0171   -3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2049   -3.1969    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 19 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 15 32  1  0  0  0  0
 18 32  1  0  0  0  0
 32 33  1  0  0  0  0
 24 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 35 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0324185

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1(OC1C)C1OC(=O)C(C1O)C1CCC2C3=CCC4CC(CCC4(C)C3=CCC12C)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H52O10/c1-16(2)35(17(3)45-35)30-27(38)25(31(41)44-30)23-9-8-21-20-7-6-18-14-19(10-12-33(18,4)22(20)11-13-34(21,23)5)42-32-29(40)28(39)26(37)24(15-36)43-32/h7,11,16-19,21,23-30,32,36-40H,6,8-10,12-15H2,1-5H3

> <INCHI_KEY>
YKINJEMJMIWNSA-UHFFFAOYSA-N

> <FORMULA>
C35H52O10

> <MOLECULAR_WEIGHT>
632.791

> <EXACT_MASS>
632.356047874

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
69.55182998173605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl)-4-hydroxy-5-[3-methyl-2-(propan-2-yl)oxiran-2-yl]oxolan-2-one

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
2.0459511929999996

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.06309863018095

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.191792193300923

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835415256687

> <JCHEM_POLAR_SURFACE_AREA>
158.44

> <JCHEM_REFRACTIVITY>
163.33100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl)-4-hydroxy-5-(2-isopropyl-3-methyloxiran-2-yl)oxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       1.410  -8.752   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.361  -9.964   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.788 -11.393   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.886  -9.746   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.393 -10.062   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.365 -11.209   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.048 -12.716   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.936  -8.206   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.720  -7.261   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.243  -5.813   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.379  -4.538   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.210  -7.342   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.659  -7.865   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      17.355  -4.248   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      18.871  -3.977   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      19.864  -5.154   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      21.380  -4.883   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      21.903  -3.435   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      19.341  -6.603   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      20.333  -7.780   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      17.825  -6.874   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      17.301  -8.322   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      16.832  -5.696   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      15.316  -5.967   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6    8                                             
CONECT    5    4    6                                                       
CONECT    6    5    4    7                                                  
CONECT    7    6                                                            
CONECT    8    4    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   15                                                  
CONECT   13   12    8   14                                                  
CONECT   14   13                                                            
CONECT   15   12   16   32                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   32                                                  
CONECT   19   18   20   29                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   34                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22   28   29                                             
CONECT   28   27                                                            
CONECT   29   27   19   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   15   18   33                                             
CONECT   33   32                                                            
CONECT   34   24   35                                                       
CONECT   35   34   36   44                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   35   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₂O₁₀

Average Mass

632.7910 Da

Monoisotopic Mass

632.35605 Da

IUPAC Name

3-(2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl)-4-hydroxy-5-[3-methyl-2-(propan-2-yl)oxiran-2-yl]oxolan-2-one

Traditional Name

3-(2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl)-4-hydroxy-5-(2-isopropyl-3-methyloxiran-2-yl)oxolan-2-one

CAS Registry Number

Not Available

SMILES

CC(C)C1(OC1C)C1OC(=O)C(C1O)C1CCC2C3=CCC4CC(CCC4(C)C3=CCC12C)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C35H52O10/c1-16(2)35(17(3)45-35)30-27(38)25(31(41)44-30)23-9-8-21-20-7-6-18-14-19(10-12-33(18,4)22(20)11-13-34(21,23)5)42-32-29(40)28(39)26(37)24(15-36)43-32/h7,11,16-19,21,23-30,32,36-40H,6,8-10,12-15H2,1-5H3

InChI Key

YKINJEMJMIWNSA-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Vernonia amygdalina	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Steroidal glycoside
22-hydroxysteroid
Steroid lactone
Androstane-skeleton
Hydroxysteroid
Delta-7-steroid
Steroid
Glycosyl compound
O-glycosyl compound
Gamma butyrolactone
Monosaccharide
Oxane
Tetrahydrofuran
Secondary alcohol
Carboxylic acid ester
Lactone
Polyol
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Acetal
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic oxygen compound
Carbonyl group
Primary alcohol
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Alcohol
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	3.39	ALOGPS
logP	2.05	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	12.19	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	158.44 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	163.33 m³·mol⁻¹	ChemAxon
Polarizability	69.55 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-(9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl)-4-hydroxy-5-(2-isopropyl-3-methyloxiran-2-yl)oxolan-2-one (NP0324185)

MOL for NP0324185 (3-(9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl)-4-hydroxy-5-(2-isopropyl-3-methyloxiran-2-yl)oxolan-2-one)

3D MOL for NP0324185 (3-(9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl)-4-hydroxy-5-(2-isopropyl-3-methyloxiran-2-yl)oxolan-2-one)

3D SDF for NP0324185 (3-(9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl)-4-hydroxy-5-(2-isopropyl-3-methyloxiran-2-yl)oxolan-2-one)

3D-SDF for NP0324185 (3-(9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl)-4-hydroxy-5-(2-isopropyl-3-methyloxiran-2-yl)oxolan-2-one)

PDB for NP0324185 (3-(9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl)-4-hydroxy-5-(2-isopropyl-3-methyloxiran-2-yl)oxolan-2-one)

3D PDB for NP0324185 (3-(9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl)-4-hydroxy-5-(2-isopropyl-3-methyloxiran-2-yl)oxolan-2-one)

SMILES for NP0324185 (3-(9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl)-4-hydroxy-5-(2-isopropyl-3-methyloxiran-2-yl)oxolan-2-one)

INCHI for NP0324185 (3-(9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl)-4-hydroxy-5-(2-isopropyl-3-methyloxiran-2-yl)oxolan-2-one)

Structure for NP0324185 (3-(9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl)-4-hydroxy-5-(2-isopropyl-3-methyloxiran-2-yl)oxolan-2-one)

3D Structure for NP0324185 (3-(9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl)-4-hydroxy-5-(2-isopropyl-3-methyloxiran-2-yl)oxolan-2-one)