NP-MRD: Showing NP-Card for 13-(acetyloxy)-2,7,10-trihydroxy-8,12,15,15-tetramethyl-9-oxotricyclo[9.3.1.1⁴,⁸]hexadeca-3,11-dien-5-yl 3-(dimethylamino)-2-hydroxy-3-phenylpropanoate (NP0187744)

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Record Information

Version

2.0

Created at

2022-09-04 03:58:00 UTC

Updated at

2022-09-04 03:58:00 UTC

NP-MRD ID

NP0187744

Secondary Accession Numbers

None

Natural Product Identification

Common Name

13-(acetyloxy)-2,7,10-trihydroxy-8,12,15,15-tetramethyl-9-oxotricyclo[9.3.1.1⁴,⁸]hexadeca-3,11-dien-5-yl 3-(dimethylamino)-2-hydroxy-3-phenylpropanoate

Description

13-(Acetyloxy)-2,7,10-trihydroxy-8,12,15,15-tetramethyl-9-oxotricyclo[9.3.1.1⁴,⁸]Hexadeca-3,11-dien-5-yl 3-(dimethylamino)-2-hydroxy-3-phenylpropanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. 13-(acetyloxy)-2,7,10-trihydroxy-8,12,15,15-tetramethyl-9-oxotricyclo[9.3.1.1⁴,⁸]hexadeca-3,11-dien-5-yl 3-(dimethylamino)-2-hydroxy-3-phenylpropanoate is found in Taxus baccata. 13-(Acetyloxy)-2,7,10-trihydroxy-8,12,15,15-tetramethyl-9-oxotricyclo[9.3.1.1⁴,⁸]Hexadeca-3,11-dien-5-yl 3-(dimethylamino)-2-hydroxy-3-phenylpropanoate is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171501022D          

 43 46  0  0  0  0            999 V2000
    0.4125   -4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.6961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.1250    0.0000 C   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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  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  7  8  2  0  0  0  0
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  9 10  1  0  0  0  0
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 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004171501022D          

 43 46  0  0  0  0            999 V2000
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   -0.0000   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4750   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -6.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -6.9829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -6.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -6.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625   -3.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625   -4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000   -5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250   -5.5539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375   -4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   -4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -6.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625   -6.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -6.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625   -7.6974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -6.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -7.6974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2216   -5.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2216   -5.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000   -6.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -1.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.9816    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  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
 12 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
 10 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  4  0  0  0
 19 20  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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 14 32  1  0  0  0  0
 32 33  2  0  0  0  0
 29 34  1  0  0  0  0
 21 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 28 37  1  0  0  0  0
  4 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0187744

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN(C)C(C(O)C(=O)OC1CC(O)C2(C)CC1=CC(O)C1CC(OC(C)=O)C(C)=C(C(O)C2=O)C1(C)C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H45NO9/c1-17-23(42-18(2)35)14-21-22(36)13-20-16-33(5,30(40)28(38)26(17)32(21,3)4)25(37)15-24(20)43-31(41)29(39)27(34(6)7)19-11-9-8-10-12-19/h8-13,21-25,27-29,36-39H,14-16H2,1-7H3

> <INCHI_KEY>
ONNIMFBTDSHYJD-UHFFFAOYSA-N

> <FORMULA>
C33H45NO9

> <MOLECULAR_WEIGHT>
599.721

> <EXACT_MASS>
599.309432033

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
63.72181346808118

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
13-(acetyloxy)-2,7,10-trihydroxy-8,12,15,15-tetramethyl-9-oxotricyclo[9.3.1.1⁴,⁸]hexadeca-3,11-dien-5-yl 3-(dimethylamino)-2-hydroxy-3-phenylpropanoate

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
1.6540816113333312

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.128476815927005

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.367514146719445

> <JCHEM_PKA_STRONGEST_BASIC>
7.3285038961512745

> <JCHEM_POLAR_SURFACE_AREA>
153.82999999999998

> <JCHEM_REFRACTIVITY>
159.30799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13-(acetyloxy)-2,7,10-trihydroxy-8,12,15,15-tetramethyl-9-oxotricyclo[9.3.1.1⁴,⁸]hexadeca-3,11-dien-5-yl 3-(dimethylamino)-2-hydroxy-3-phenylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       0.770  -9.034   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -0.000  -7.700   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -1.540  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.770  -6.366   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310  -6.366   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.080  -5.033   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.080  -7.700   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.310  -9.034   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       4.620  -7.700   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.390  -9.034   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.620 -10.367   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.390 -11.701   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.620 -13.035   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.930 -11.701   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.160 -13.035   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.700 -10.367   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.930  -9.034   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.700  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.240  -7.700   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      10.010  -6.366   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.010  -9.034   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.550  -9.034   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.320 -10.367   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      13.860 -10.367   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      14.630  -9.034   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      13.860  -7.700   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      16.170  -9.034   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.550 -11.701   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.010 -11.701   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.240 -13.035   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      10.010 -14.368   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.700 -13.035   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.930 -14.368   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       9.240 -10.367   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.880 -11.090   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.880  -9.644   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.320 -13.035   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.000  -5.033   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.540  -5.033   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.310  -3.699   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.540  -2.365   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.000  -2.365   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.770  -3.699   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   38                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16   32                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   10   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   34                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   23   29   37                                                  
CONECT   29   28   30   34                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   14   33                                                  
CONECT   33   32                                                            
CONECT   34   29   21   35   36                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   28                                                            
CONECT   38    4   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   38                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

View in JSmol

Synonyms

Value	Source
13-(Acetyloxy)-2,7,10-trihydroxy-8,12,15,15-tetramethyl-9-oxotricyclo[9.3.1.1,]hexadeca-3,11-dien-5-yl 3-(dimethylamino)-2-hydroxy-3-phenylpropanoic acid	Generator
13-(Acetyloxy)-2,7,10-trihydroxy-8,12,15,15-tetramethyl-9-oxotricyclo[9.3.1.1⁴,⁸]hexadeca-3,11-dien-5-yl 3-(dimethylamino)-2-hydroxy-3-phenylpropanoic acid	Generator

Chemical Formula

C₃₃H₄₅NO₉

Average Mass

599.7210 Da

Monoisotopic Mass

599.30943 Da

IUPAC Name

13-(acetyloxy)-2,7,10-trihydroxy-8,12,15,15-tetramethyl-9-oxotricyclo[9.3.1.1⁴,⁸]hexadeca-3,11-dien-5-yl 3-(dimethylamino)-2-hydroxy-3-phenylpropanoate

Traditional Name

13-(acetyloxy)-2,7,10-trihydroxy-8,12,15,15-tetramethyl-9-oxotricyclo[9.3.1.1⁴,⁸]hexadeca-3,11-dien-5-yl 3-(dimethylamino)-2-hydroxy-3-phenylpropanoate

CAS Registry Number

Not Available

SMILES

CN(C)C(C(O)C(=O)OC1CC(O)C2(C)CC1=CC(O)C1CC(OC(C)=O)C(C)=C(C(O)C2=O)C1(C)C)C1=CC=CC=C1

InChI Identifier

InChI=1S/C33H45NO9/c1-17-23(42-18(2)35)14-21-22(36)13-20-16-33(5,30(40)28(38)26(17)32(21,3)4)25(37)15-24(20)43-31(41)29(39)27(34(6)7)19-11-9-8-10-12-19/h8-13,21-25,27-29,36-39H,14-16H2,1-7H3

InChI Key

ONNIMFBTDSHYJD-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
Taxus baccata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Aralkylamine
Fatty acid ester
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Monosaccharide
Cyclic alcohol
Amino acid or derivatives
Carboxylic acid ester
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Ketone
Carboxylic acid derivative
Polyol
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Alcohol
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic 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	1.8	ALOGPS
logP	1.65	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	11.37	ChemAxon
pKa (Strongest Basic)	7.33	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	153.83 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	159.31 m³·mol⁻¹	ChemAxon
Polarizability	63.72 Å³	ChemAxon
Number of Rings	4	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

78385539

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 13-(acetyloxy)-2,7,10-trihydroxy-8,12,15,15-tetramethyl-9-oxotricyclo[9.3.1.1⁴,⁸]hexadeca-3,11-dien-5-yl 3-(dimethylamino)-2-hydroxy-3-phenylpropanoate (NP0187744)

MOL for NP0187744 (13-(acetyloxy)-2,7,10-trihydroxy-8,12,15,15-tetramethyl-9-oxotricyclo[9.3.1.1⁴,⁸]hexadeca-3,11-dien-5-yl 3-(dimethylamino)-2-hydroxy-3-phenylpropanoate)

3D MOL for NP0187744 (13-(acetyloxy)-2,7,10-trihydroxy-8,12,15,15-tetramethyl-9-oxotricyclo[9.3.1.1⁴,⁸]hexadeca-3,11-dien-5-yl 3-(dimethylamino)-2-hydroxy-3-phenylpropanoate)

3D SDF for NP0187744 (13-(acetyloxy)-2,7,10-trihydroxy-8,12,15,15-tetramethyl-9-oxotricyclo[9.3.1.1⁴,⁸]hexadeca-3,11-dien-5-yl 3-(dimethylamino)-2-hydroxy-3-phenylpropanoate)

3D-SDF for NP0187744 (13-(acetyloxy)-2,7,10-trihydroxy-8,12,15,15-tetramethyl-9-oxotricyclo[9.3.1.1⁴,⁸]hexadeca-3,11-dien-5-yl 3-(dimethylamino)-2-hydroxy-3-phenylpropanoate)

PDB for NP0187744 (13-(acetyloxy)-2,7,10-trihydroxy-8,12,15,15-tetramethyl-9-oxotricyclo[9.3.1.1⁴,⁸]hexadeca-3,11-dien-5-yl 3-(dimethylamino)-2-hydroxy-3-phenylpropanoate)

3D PDB for NP0187744 (13-(acetyloxy)-2,7,10-trihydroxy-8,12,15,15-tetramethyl-9-oxotricyclo[9.3.1.1⁴,⁸]hexadeca-3,11-dien-5-yl 3-(dimethylamino)-2-hydroxy-3-phenylpropanoate)

SMILES for NP0187744 (13-(acetyloxy)-2,7,10-trihydroxy-8,12,15,15-tetramethyl-9-oxotricyclo[9.3.1.1⁴,⁸]hexadeca-3,11-dien-5-yl 3-(dimethylamino)-2-hydroxy-3-phenylpropanoate)

INCHI for NP0187744 (13-(acetyloxy)-2,7,10-trihydroxy-8,12,15,15-tetramethyl-9-oxotricyclo[9.3.1.1⁴,⁸]hexadeca-3,11-dien-5-yl 3-(dimethylamino)-2-hydroxy-3-phenylpropanoate)

Structure for NP0187744 (13-(acetyloxy)-2,7,10-trihydroxy-8,12,15,15-tetramethyl-9-oxotricyclo[9.3.1.1⁴,⁸]hexadeca-3,11-dien-5-yl 3-(dimethylamino)-2-hydroxy-3-phenylpropanoate)

3D Structure for NP0187744 (13-(acetyloxy)-2,7,10-trihydroxy-8,12,15,15-tetramethyl-9-oxotricyclo[9.3.1.1⁴,⁸]hexadeca-3,11-dien-5-yl 3-(dimethylamino)-2-hydroxy-3-phenylpropanoate)