NP-MRD: Showing NP-Card for 10-(acetyloxy)-5,17-dihydroxy-16-[3-hydroxy-4-(4-methyl-5-oxo-2h-furan-3-yl)butan-2-yl]-11,15-dimethyl-3,8-dioxahexacyclo[10.7.0.0²,⁴.0⁵,¹¹.0⁷,⁹.0¹⁵,¹⁹]nonadecan-14-yl acetate (NP0191565)

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Record Information

Version

2.0

Created at

2022-09-04 08:34:30 UTC

Updated at

2022-09-04 08:34:30 UTC

NP-MRD ID

NP0191565

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10-(acetyloxy)-5,17-dihydroxy-16-[3-hydroxy-4-(4-methyl-5-oxo-2h-furan-3-yl)butan-2-yl]-11,15-dimethyl-3,8-dioxahexacyclo[10.7.0.0²,⁴.0⁵,¹¹.0⁷,⁹.0¹⁵,¹⁹]nonadecan-14-yl acetate

Description

14-(Acetyloxy)-5,17-dihydroxy-16-[3-hydroxy-4-(4-methyl-5-oxo-2,5-dihydrofuran-3-yl)butan-2-yl]-11,15-dimethyl-3,8-dioxahexacyclo[10.7.0.0²,⁴.0⁵,¹¹.0⁷,⁹.0¹⁵,¹⁹]Nonadecan-10-yl acetate belongs to the class of organic compounds known as bile acids, alcohols and derivatives. These are organic compounds containing an alcohol or acid derivative of cholic acid. 10-(acetyloxy)-5,17-dihydroxy-16-[3-hydroxy-4-(4-methyl-5-oxo-2h-furan-3-yl)butan-2-yl]-11,15-dimethyl-3,8-dioxahexacyclo[10.7.0.0²,⁴.0⁵,¹¹.0⁷,⁹.0¹⁵,¹⁹]nonadecan-14-yl acetate is found in Tacca chantrieri. 14-(Acetyloxy)-5,17-dihydroxy-16-[3-hydroxy-4-(4-methyl-5-oxo-2,5-dihydrofuran-3-yl)butan-2-yl]-11,15-dimethyl-3,8-dioxahexacyclo[10.7.0.0²,⁴.0⁵,¹¹.0⁷,⁹.0¹⁵,¹⁹]Nonadecan-10-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161504582D          

 43 49  0  0  0  0            999 V2000
    3.0145   -3.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6500   -3.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5449   -3.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0170   -4.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  1  0  0  0  0
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 37 42  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1533004161504582D          

 43 49  0  0  0  0            999 V2000
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    2.6500   -3.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5449   -3.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0170   -4.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2196   -5.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7491   -4.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4471   -4.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6947   -3.2859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1051   -3.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1088   -2.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8237   -1.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0298   -1.5202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4718   -1.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1575   -1.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9573   -1.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1817   -0.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4061    0.0975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9814   -0.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5567   -1.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7811   -0.2912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3565   -0.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9318   -1.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5072   -2.0650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7074   -2.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9077   -2.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6833   -3.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2586   -3.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0584   -3.6528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0342   -4.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3323   -1.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1080   -2.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5326   -2.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3082   -2.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5085   -3.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2841   -3.8720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8594   -4.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6592   -4.2606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6351   -5.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9332   -2.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6270   -3.2529    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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 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  1  0  0  0  0
 20 21  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 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
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 28 33  1  0  0  0  0
 22 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 18 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
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 37 42  1  0  0  0  0
 13 42  1  0  0  0  0
 17 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0191565

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C(O)CC1=C(C)C(=O)OC1)C1C(O)CC2C3C4OC4C4(O)CC5OC5C(OC(C)=O)C4(C)C3CC(OC(C)=O)C12C

> <INCHI_IDENTIFIER>
InChI=1S/C32H44O11/c1-12-16(11-39-29(12)37)7-19(35)13(2)24-20(36)8-17-23-18(9-22(30(17,24)5)40-14(3)33)31(6)27(41-15(4)34)25-21(42-25)10-32(31,38)28-26(23)43-28/h13,17-28,35-36,38H,7-11H2,1-6H3

> <INCHI_KEY>
XLECXEWCXHZSAY-UHFFFAOYSA-N

> <FORMULA>
C32H44O11

> <MOLECULAR_WEIGHT>
604.693

> <EXACT_MASS>
604.288362237

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
63.052435862075136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-(acetyloxy)-5,17-dihydroxy-16-[3-hydroxy-4-(4-methyl-5-oxo-2,5-dihydrofuran-3-yl)butan-2-yl]-11,15-dimethyl-3,8-dioxahexacyclo[10.7.0.0²,⁴.0⁵,¹¹.0⁷,⁹.0¹⁵,¹⁹]nonadecan-14-yl acetate

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
0.22444649800000077

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.48858818689742

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.902671726595123

> <JCHEM_PKA_STRONGEST_BASIC>
-2.840183283672337

> <JCHEM_POLAR_SURFACE_AREA>
164.65

> <JCHEM_REFRACTIVITY>
147.581

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-(acetyloxy)-5,17-dihydroxy-16-[3-hydroxy-4-(4-methyl-5-oxo-2H-furan-3-yl)butan-2-yl]-11,15-dimethyl-3,8-dioxahexacyclo[10.7.0.0²,⁴.0⁵,¹¹.0⁷,⁹.0¹⁵,¹⁹]nonadecan-14-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       5.627  -7.363   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.947  -5.982   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.410  -5.880   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.730  -4.498   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.554  -7.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.017  -7.058   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.032  -8.242   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.410  -9.735   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.398  -7.670   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.701  -8.491   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.297  -6.134   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.196  -5.755   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.803  -4.702   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.271  -3.257   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.789  -2.838   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.481  -2.304   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.761  -3.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.254  -2.782   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.672  -1.300   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      10.091   0.182   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      11.165  -0.922   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.239  -2.025   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      12.658  -0.544   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      13.732  -1.647   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.806  -2.751   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      15.880  -3.855   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      14.387  -4.233   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.894  -4.611   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      12.475  -6.093   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      13.549  -7.197   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      15.042  -6.819   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      13.131  -8.679   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.820  -3.507   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.402  -4.989   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.328  -3.886   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.909  -5.368   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.416  -5.746   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       7.997  -7.228   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       9.071  -8.331   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      10.564  -7.953   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       8.652  -9.813   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.342  -4.642   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.770  -6.072   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11    6                                                       
CONECT   13    2   14   42                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   42                                                  
CONECT   18   17   19   35                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   21                                                       
CONECT   21   20   19   22                                                  
CONECT   22   21   23   24   33                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25   27                                                       
CONECT   27   26   25   28                                                  
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   28   22   34   35                                             
CONECT   34   33                                                            
CONECT   35   33   18   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   37   13   17   43                                             
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   98    0
END

View in JSmol

Synonyms

Value	Source
14-(Acetyloxy)-5,17-dihydroxy-16-[3-hydroxy-4-(4-methyl-5-oxo-2,5-dihydrofuran-3-yl)butan-2-yl]-11,15-dimethyl-3,8-dioxahexacyclo[10.7.0.0,.0,.0,.0,]nonadecan-10-yl acetic acid	Generator
14-(Acetyloxy)-5,17-dihydroxy-16-[3-hydroxy-4-(4-methyl-5-oxo-2,5-dihydrofuran-3-yl)butan-2-yl]-11,15-dimethyl-3,8-dioxahexacyclo[10.7.0.0²,⁴.0⁵,¹¹.0⁷,⁹.0¹⁵,¹⁹]nonadecan-10-yl acetic acid	Generator

Chemical Formula

C₃₂H₄₄O₁₁

Average Mass

604.6930 Da

Monoisotopic Mass

604.28836 Da

IUPAC Name

10-(acetyloxy)-5,17-dihydroxy-16-[3-hydroxy-4-(4-methyl-5-oxo-2,5-dihydrofuran-3-yl)butan-2-yl]-11,15-dimethyl-3,8-dioxahexacyclo[10.7.0.0²,⁴.0⁵,¹¹.0⁷,⁹.0¹⁵,¹⁹]nonadecan-14-yl acetate

Traditional Name

10-(acetyloxy)-5,17-dihydroxy-16-[3-hydroxy-4-(4-methyl-5-oxo-2H-furan-3-yl)butan-2-yl]-11,15-dimethyl-3,8-dioxahexacyclo[10.7.0.0²,⁴.0⁵,¹¹.0⁷,⁹.0¹⁵,¹⁹]nonadecan-14-yl acetate

CAS Registry Number

Not Available

SMILES

CC(C(O)CC1=C(C)C(=O)OC1)C1C(O)CC2C3C4OC4C4(O)CC5OC5C(OC(C)=O)C4(C)C3CC(OC(C)=O)C12C

InChI Identifier

InChI=1S/C32H44O11/c1-12-16(11-39-29(12)37)7-19(35)13(2)24-20(36)8-17-23-18(9-22(30(17,24)5)40-14(3)33)31(6)27(41-15(4)34)25-21(42-25)10-32(31,38)28-26(23)43-28/h13,17-28,35-36,38H,7-11H2,1-6H3

InChI Key

XLECXEWCXHZSAY-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
Tacca chantrieri	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bile acids, alcohols and derivatives. These are organic compounds containing an alcohol or acid derivative of cholic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Bile acids, alcohols and derivatives

Alternative Parents

Substituents

Bile acid, alcohol, or derivatives
Steroid ester
Tricarboxylic acid or derivatives
Oxepane
2-furanone
Cyclic alcohol
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Carboxylic acid ester
Lactone
Secondary alcohol
Ether
Oxirane
Oxacycle
Dialkyl ether
Carboxylic acid derivative
Organoheterocyclic compound
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxide
Organooxygen compound
Organic oxygen compound
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	0.44	ALOGPS
logP	0.22	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	12.9	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	164.65 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	147.58 m³·mol⁻¹	ChemAxon
Polarizability	63.05 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

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DrugBank ID

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Phenol Explorer Compound ID

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FoodDB ID

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KNApSAcK ID

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Chemspider ID

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KEGG Compound ID

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BioCyc ID

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BiGG ID

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Wikipedia Link

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METLIN ID

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PubChem Compound

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PDB ID

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ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for 10-(acetyloxy)-5,17-dihydroxy-16-[3-hydroxy-4-(4-methyl-5-oxo-2h-furan-3-yl)butan-2-yl]-11,15-dimethyl-3,8-dioxahexacyclo[10.7.0.0²,⁴.0⁵,¹¹.0⁷,⁹.0¹⁵,¹⁹]nonadecan-14-yl acetate (NP0191565)

MOL for NP0191565 (10-(acetyloxy)-5,17-dihydroxy-16-[3-hydroxy-4-(4-methyl-5-oxo-2h-furan-3-yl)butan-2-yl]-11,15-dimethyl-3,8-dioxahexacyclo[10.7.0.0²,⁴.0⁵,¹¹.0⁷,⁹.0¹⁵,¹⁹]nonadecan-14-yl acetate)

3D MOL for NP0191565 (10-(acetyloxy)-5,17-dihydroxy-16-[3-hydroxy-4-(4-methyl-5-oxo-2h-furan-3-yl)butan-2-yl]-11,15-dimethyl-3,8-dioxahexacyclo[10.7.0.0²,⁴.0⁵,¹¹.0⁷,⁹.0¹⁵,¹⁹]nonadecan-14-yl acetate)

3D SDF for NP0191565 (10-(acetyloxy)-5,17-dihydroxy-16-[3-hydroxy-4-(4-methyl-5-oxo-2h-furan-3-yl)butan-2-yl]-11,15-dimethyl-3,8-dioxahexacyclo[10.7.0.0²,⁴.0⁵,¹¹.0⁷,⁹.0¹⁵,¹⁹]nonadecan-14-yl acetate)

3D-SDF for NP0191565 (10-(acetyloxy)-5,17-dihydroxy-16-[3-hydroxy-4-(4-methyl-5-oxo-2h-furan-3-yl)butan-2-yl]-11,15-dimethyl-3,8-dioxahexacyclo[10.7.0.0²,⁴.0⁵,¹¹.0⁷,⁹.0¹⁵,¹⁹]nonadecan-14-yl acetate)

PDB for NP0191565 (10-(acetyloxy)-5,17-dihydroxy-16-[3-hydroxy-4-(4-methyl-5-oxo-2h-furan-3-yl)butan-2-yl]-11,15-dimethyl-3,8-dioxahexacyclo[10.7.0.0²,⁴.0⁵,¹¹.0⁷,⁹.0¹⁵,¹⁹]nonadecan-14-yl acetate)

3D PDB for NP0191565 (10-(acetyloxy)-5,17-dihydroxy-16-[3-hydroxy-4-(4-methyl-5-oxo-2h-furan-3-yl)butan-2-yl]-11,15-dimethyl-3,8-dioxahexacyclo[10.7.0.0²,⁴.0⁵,¹¹.0⁷,⁹.0¹⁵,¹⁹]nonadecan-14-yl acetate)

SMILES for NP0191565 (10-(acetyloxy)-5,17-dihydroxy-16-[3-hydroxy-4-(4-methyl-5-oxo-2h-furan-3-yl)butan-2-yl]-11,15-dimethyl-3,8-dioxahexacyclo[10.7.0.0²,⁴.0⁵,¹¹.0⁷,⁹.0¹⁵,¹⁹]nonadecan-14-yl acetate)

INCHI for NP0191565 (10-(acetyloxy)-5,17-dihydroxy-16-[3-hydroxy-4-(4-methyl-5-oxo-2h-furan-3-yl)butan-2-yl]-11,15-dimethyl-3,8-dioxahexacyclo[10.7.0.0²,⁴.0⁵,¹¹.0⁷,⁹.0¹⁵,¹⁹]nonadecan-14-yl acetate)

Structure for NP0191565 (10-(acetyloxy)-5,17-dihydroxy-16-[3-hydroxy-4-(4-methyl-5-oxo-2h-furan-3-yl)butan-2-yl]-11,15-dimethyl-3,8-dioxahexacyclo[10.7.0.0²,⁴.0⁵,¹¹.0⁷,⁹.0¹⁵,¹⁹]nonadecan-14-yl acetate)

3D Structure for NP0191565 (10-(acetyloxy)-5,17-dihydroxy-16-[3-hydroxy-4-(4-methyl-5-oxo-2h-furan-3-yl)butan-2-yl]-11,15-dimethyl-3,8-dioxahexacyclo[10.7.0.0²,⁴.0⁵,¹¹.0⁷,⁹.0¹⁵,¹⁹]nonadecan-14-yl acetate)