NP-MRD: Showing NP-Card for 4-(acetyloxy)-5-hydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate (NP0291934)

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Record Information

Version

2.0

Created at

2022-09-09 23:13:24 UTC

Updated at

2022-09-09 23:13:24 UTC

NP-MRD ID

NP0291934

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-(acetyloxy)-5-hydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate

Description

AC1MTR0P belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 4-(acetyloxy)-5-hydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate is found in Astragalus basineri, Astragalus melanophrurius, Astragalus schahrudensis and Astragalus sieversianus. AC1MTR0P is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 04121502122D          

 59 66  0  0  0  0            999 V2000
   -4.2271    0.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4150    0.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1347    1.2622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8832   -0.1444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0711    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7908    0.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3226    1.4074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9786    0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4468    0.2912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271   -0.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168   -0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532   -0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774   -0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5020   -0.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5072   -1.3437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971   -1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995   -1.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850   -1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2123   -2.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441   -3.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5562   -3.3478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8077   -4.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3396   -5.3852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9956   -4.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4638   -4.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6517   -4.4142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2654   -2.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369   -2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    0.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6032   -0.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3282    1.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6390    0.9122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7637    2.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1991    3.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4643    1.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0630    2.8126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5392   -0.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8195   -1.4059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5680   -2.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 17 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 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
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 32 39  1  0  0  0  0
 39 40  1  0  0  0  0
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 15 41  1  0  0  0  0
 41 42  1  0  0  0  0
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 51 54  1  0  0  0  0
 10 55  1  0  0  0  0
  5 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
M  END

     RDKit          3D

129136  0  0  0  0  0  0  0  0999 V2000
   10.2510   -2.0003   -0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8807    1.4739    0.4493 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6368    2.8057    0.3118 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 04121502122D          

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M  END
> <DATABASE_ID>
NP0291934

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1C(O)COC(OC2CCC34CC33CCC5(C)C(C(O)CC5(C)C3CC(OC3OCC(O)C(O)C3O)C4C2(C)C)C2(C)CCC(O2)C(C)(C)O)C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C44H70O15/c1-21(45)55-32-25(49)19-54-37(33(32)56-22(2)46)58-28-11-13-44-20-43(44)15-14-40(7)34(42(9)12-10-29(59-42)39(5,6)52)23(47)17-41(40,8)27(43)16-26(35(44)38(28,3)4)57-36-31(51)30(50)24(48)18-53-36/h23-37,47-52H,10-20H2,1-9H3

> <INCHI_KEY>
TZHGYWCJIXHMJK-UHFFFAOYSA-N

> <FORMULA>
C44H70O15

> <MOLECULAR_WEIGHT>
839.029

> <EXACT_MASS>
838.471471554

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
91.32083382201098

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(acetyloxy)-5-hydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
1.2010427323333346

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.057232955822112

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.205197176862658

> <JCHEM_PKA_STRONGEST_BASIC>
-2.87594324507326

> <JCHEM_POLAR_SURFACE_AREA>
220.12999999999997

> <JCHEM_REFRACTIVITY>
206.92060000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(acetyloxy)-5-hydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-APR-15         0                                  
HETATM    1  C   UNK     0      -7.891   0.637   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.375   0.908   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.851   2.356   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -5.382  -0.270   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.866   0.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.343   1.450   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.335   2.627   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.827   1.721   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.834   0.544   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.357  -0.905   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.365  -2.082   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.151  -1.811   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.675  -0.363   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.191  -0.092   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.183  -1.269   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.707   0.179   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.699  -0.998   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.222   0.451   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.738   0.722   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.731  -0.456   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.403   0.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.270  -0.506   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.698  -1.985   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      12.147  -2.508   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.424  -2.849   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.208  -1.904   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.839  -3.399   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.692  -2.175   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.169  -3.624   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.653  -3.895   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.130  -5.343   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.122  -6.520   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.638  -6.249   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.631  -7.427   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.108  -8.875   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.101 -10.052   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       5.592  -9.146   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.069 -10.594   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.599  -7.969   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       3.083  -8.240   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       3.660  -2.717   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.144  -2.988   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.362  -4.513   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.002  -4.022   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.216   0.710   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.326  -0.357   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.908   1.523   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.277   3.018   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      11.813   3.129   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      12.393   1.703   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      12.625   4.437   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      13.438   5.745   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      13.933   3.624   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      11.318   5.250   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -2.873  -1.176   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -3.396  -2.624   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -2.404  -3.802   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -0.888  -3.531   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -2.927  -5.250   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   55                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   55                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   42                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   41                                             
CONECT   16   15   17                                                       
CONECT   17   16   15   18   28                                             
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   26                                             
CONECT   21   20                                                            
CONECT   22   20   23   45                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   20   27   28                                             
CONECT   27   26                                                            
CONECT   28   26   17   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   41                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   39                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   32   40                                                  
CONECT   40   39                                                            
CONECT   41   30   15   42                                                  
CONECT   42   41   12   43   44                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   22   46   47   50                                             
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49   45                                                       
CONECT   51   49   52   53   54                                             
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   51                                                            
CONECT   55   10    5   56                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  132    0
END

View in JSmol

Synonyms

Value	Source
4-(Acetyloxy)-5-hydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetic acid	Generator

Chemical Formula

C₄₄H₇₀O₁₅

Average Mass

839.0290 Da

Monoisotopic Mass

838.47147 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)OC1C(O)COC(OC2CCC34CC33CCC5(C)C(C(O)CC5(C)C3CC(OC3OCC(O)C(O)C3O)C4C2(C)C)C2(C)CCC(O2)C(C)(C)O)C1OC(C)=O

InChI Identifier

InChI=1S/C44H70O15/c1-21(45)55-32-25(49)19-54-37(33(32)56-22(2)46)58-28-11-13-44-20-43(44)15-14-40(7)34(42(9)12-10-29(59-42)39(5,6)52)23(47)17-41(40,8)27(43)16-26(35(44)38(28,3)4)57-36-31(51)30(50)24(48)18-53-36/h23-37,47-52H,10-20H2,1-9H3

InChI Key

TZHGYWCJIXHMJK-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
Astragalus basineri	LOTUS Database	35616633
Astragalus melanophrurius	LOTUS Database	35616633
Astragalus schahrudensis	LOTUS Database	35616633
Astragalus sieversianus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Pimarane diterpenoid
Diterpenoid
Phenanthrene
Hydrophenanthrene
Cyclic ketone
Secondary alcohol
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	2.06	ALOGPS
logP	1.2	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	220.13 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	206.92 m³·mol⁻¹	ChemAxon
Polarizability	91.32 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	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

3654184

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-(acetyloxy)-5-hydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate (NP0291934)

MOL for NP0291934 (4-(acetyloxy)-5-hydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)

3D MOL for NP0291934 (4-(acetyloxy)-5-hydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)

3D SDF for NP0291934 (4-(acetyloxy)-5-hydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)

3D-SDF for NP0291934 (4-(acetyloxy)-5-hydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)

PDB for NP0291934 (4-(acetyloxy)-5-hydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)

3D PDB for NP0291934 (4-(acetyloxy)-5-hydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)

SMILES for NP0291934 (4-(acetyloxy)-5-hydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)

INCHI for NP0291934 (4-(acetyloxy)-5-hydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)

Structure for NP0291934 (4-(acetyloxy)-5-hydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)

3D Structure for NP0291934 (4-(acetyloxy)-5-hydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)