NP-MRD: Showing NP-Card for [9-(acetyloxy)-12-hydroxy-5a,8,11a-trimethyl-1-oxo-6-(propanoyloxy)-3-(pyridin-3-yl)-6,7,7a,9,10,11,11b,12-octahydro-2,5-dioxatetraphen-8-yl]methyl propanoate (NP0160285)

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Record Information

Version

2.0

Created at

2022-09-02 18:12:08 UTC

Updated at

2022-09-02 18:12:08 UTC

NP-MRD ID

NP0160285

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[9-(acetyloxy)-12-hydroxy-5a,8,11a-trimethyl-1-oxo-6-(propanoyloxy)-3-(pyridin-3-yl)-6,7,7a,9,10,11,11b,12-octahydro-2,5-dioxatetraphen-8-yl]methyl propanoate

Description

[9-(Acetyloxy)-12-hydroxy-5a,8,11a-trimethyl-1-oxo-6-(propanoyloxy)-3-(pyridin-3-yl)-1,5a,6,7,7a,8,9,10,11,11a,11b,12-dodecahydro-2,5-dioxatetraphen-8-yl]methyl propanoate belongs to the class of organic compounds known as 1-hydroxysteroids. These are steroids carrying a hydroxyl group at the 1-position of the steroid backbone. [9-(acetyloxy)-12-hydroxy-5a,8,11a-trimethyl-1-oxo-6-(propanoyloxy)-3-(pyridin-3-yl)-6,7,7a,9,10,11,11b,12-octahydro-2,5-dioxatetraphen-8-yl]methyl propanoate is found in Aspergillus fumigatus. [9-(Acetyloxy)-12-hydroxy-5a,8,11a-trimethyl-1-oxo-6-(propanoyloxy)-3-(pyridin-3-yl)-1,5a,6,7,7a,8,9,10,11,11a,11b,12-dodecahydro-2,5-dioxatetraphen-8-yl]methyl propanoate is a strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241505432D          

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M  END

     RDKit          3D

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M  END


  Mrv1533004241505432D          

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   -2.9535   -1.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4135   -1.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6033   -1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333   -2.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7932   -1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8734   -2.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6033   -3.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7932   -3.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5231   -4.5571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2870   -4.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5570   -5.4925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8271   -4.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6372   -4.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2531   -3.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0169   -3.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5570   -3.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0971   -2.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8271   -1.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0169   -1.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2531   -0.9711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5231   -2.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3672   -1.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0971   -0.5034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1773   -1.4389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4473   -2.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073   -2.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2575   -2.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7976   -1.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077   -1.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8777   -2.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3377   -3.3098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5275   -3.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7637   -1.7507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3038   -2.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0337   -3.1539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1139   -2.2184    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  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
  7 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
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 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  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 12 29  1  0  0  0  0
 22 29  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 25 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
  9 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0160285

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(=O)OCC1(C)C(CCC2(C)C1CC(OC(=O)CC)C1(C)OC3=C(C(O)C21)C(=O)OC(=C3)C1=CC=CN=C1)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H41NO10/c1-7-25(36)40-17-32(5)22-15-24(43-26(37)8-2)33(6)29(31(22,4)12-11-23(32)41-18(3)35)28(38)27-21(44-33)14-20(42-30(27)39)19-10-9-13-34-16-19/h9-10,13-14,16,22-24,28-29,38H,7-8,11-12,15,17H2,1-6H3

> <INCHI_KEY>
BQISMINXKJLJAU-UHFFFAOYSA-N

> <FORMULA>
C33H41NO10

> <MOLECULAR_WEIGHT>
611.688

> <EXACT_MASS>
611.273046524

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
65.38470282422246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[9-(acetyloxy)-12-hydroxy-5a,8,11a-trimethyl-1-oxo-6-(propanoyloxy)-3-(pyridin-3-yl)-1,5a,6,7,7a,8,9,10,11,11a,11b,12-dodecahydro-2,5-dioxatetraphen-8-yl]methyl propanoate

> <ALOGPS_LOGP>
3.95

> <JCHEM_LOGP>
2.307415099999999

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.839017421228526

> <JCHEM_PKA_STRONGEST_BASIC>
4.206336732053209

> <JCHEM_POLAR_SURFACE_AREA>
147.54999999999998

> <JCHEM_REFRACTIVITY>
157.11559999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[9-(acetyloxy)-12-hydroxy-5a,8,11a-trimethyl-1-oxo-6-(propanoyloxy)-3-(pyridin-3-yl)-6,7,7a,9,10,11,11b,12-octahydro-2,5-dioxatetraphen-8-yl]methyl propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0     -10.669  -8.623   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.149  -8.379   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.600  -6.940   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -9.571  -5.745   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -7.079  -6.697   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -6.530  -5.258   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.009  -5.014   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.033  -6.554   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.513  -3.559   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.505  -2.395   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.993  -2.686   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.489  -4.141   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.481  -2.977   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.497  -5.305   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.993  -6.760   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.481  -7.051   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.977  -8.507   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.536  -8.798   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.040 -10.253   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.544  -7.633   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.056  -7.924   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.472  -5.887   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.032  -7.342   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.040  -6.178   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.048  -5.014   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.544  -3.559   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.032  -3.268   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.472  -1.813   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.977  -4.432   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.552  -2.395   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.048  -0.940   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       4.064  -2.686   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.568  -4.141   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.560  -5.305   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.081  -4.432   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.089  -3.268   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.601  -3.559   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.105  -5.014   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0       8.097  -6.178   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0       6.585  -5.887   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -7.026  -3.268   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -8.034  -4.432   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -7.530  -5.887   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -9.546  -4.141   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   14                                             
CONECT    8    7                                                            
CONECT    9    7   10   41                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   29                                             
CONECT   13   12                                                            
CONECT   14   12    7   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20                                                            
CONECT   22   16   23   24   29                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   34                                                  
CONECT   26   25   27   30                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   12   22                                                  
CONECT   30   26   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33   25                                                       
CONECT   35   33   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   35                                                       
CONECT   41    9   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

View in JSmol

Synonyms

Value	Source
[9-(Acetyloxy)-12-hydroxy-5a,8,11a-trimethyl-1-oxo-6-(propanoyloxy)-3-(pyridin-3-yl)-1,5a,6,7,7a,8,9,10,11,11a,11b,12-dodecahydro-2,5-dioxatetraphen-8-yl]methyl propanoic acid	Generator

Chemical Formula

C₃₃H₄₁NO₁₀

Average Mass

611.6880 Da

Monoisotopic Mass

611.27305 Da

IUPAC Name

[9-(acetyloxy)-12-hydroxy-5a,8,11a-trimethyl-1-oxo-6-(propanoyloxy)-3-(pyridin-3-yl)-1,5a,6,7,7a,8,9,10,11,11a,11b,12-dodecahydro-2,5-dioxatetraphen-8-yl]methyl propanoate

Traditional Name

[9-(acetyloxy)-12-hydroxy-5a,8,11a-trimethyl-1-oxo-6-(propanoyloxy)-3-(pyridin-3-yl)-6,7,7a,9,10,11,11b,12-octahydro-2,5-dioxatetraphen-8-yl]methyl propanoate

CAS Registry Number

Not Available

SMILES

CCC(=O)OCC1(C)C(CCC2(C)C1CC(OC(=O)CC)C1(C)OC3=C(C(O)C21)C(=O)OC(=C3)C1=CC=CN=C1)OC(C)=O

InChI Identifier

InChI=1S/C33H41NO10/c1-7-25(36)40-17-32(5)22-15-24(43-26(37)8-2)33(6)29(31(22,4)12-11-23(32)41-18(3)35)28(38)27-21(44-33)14-20(42-30(27)39)19-10-9-13-34-16-19/h9-10,13-14,16,22-24,28-29,38H,7-8,11-12,15,17H2,1-6H3

InChI Key

BQISMINXKJLJAU-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
Aspergillus fumigatus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-hydroxysteroids. These are steroids carrying a hydroxyl group at the 1-position of the steroid backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Hydroxysteroids

Direct Parent

1-hydroxysteroids

Alternative Parents

Substituents

1-hydroxysteroid
Naphthopyran
Naphthalene
Tricarboxylic acid or derivatives
Alkyl aryl ether
Pyranone
Pyran
Pyridine
Heteroaromatic compound
Vinylogous ester
Secondary alcohol
Carboxylic acid ester
Lactone
Azacycle
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Ether
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	3.95	ALOGPS
logP	2.31	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	13.84	ChemAxon
pKa (Strongest Basic)	4.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	147.55 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	157.12 m³·mol⁻¹	ChemAxon
Polarizability	65.38 Å³	ChemAxon
Number of Rings	5	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

9895142

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for [9-(acetyloxy)-12-hydroxy-5a,8,11a-trimethyl-1-oxo-6-(propanoyloxy)-3-(pyridin-3-yl)-6,7,7a,9,10,11,11b,12-octahydro-2,5-dioxatetraphen-8-yl]methyl propanoate (NP0160285)

MOL for NP0160285 ([9-(acetyloxy)-12-hydroxy-5a,8,11a-trimethyl-1-oxo-6-(propanoyloxy)-3-(pyridin-3-yl)-6,7,7a,9,10,11,11b,12-octahydro-2,5-dioxatetraphen-8-yl]methyl propanoate)

3D MOL for NP0160285 ([9-(acetyloxy)-12-hydroxy-5a,8,11a-trimethyl-1-oxo-6-(propanoyloxy)-3-(pyridin-3-yl)-6,7,7a,9,10,11,11b,12-octahydro-2,5-dioxatetraphen-8-yl]methyl propanoate)

3D SDF for NP0160285 ([9-(acetyloxy)-12-hydroxy-5a,8,11a-trimethyl-1-oxo-6-(propanoyloxy)-3-(pyridin-3-yl)-6,7,7a,9,10,11,11b,12-octahydro-2,5-dioxatetraphen-8-yl]methyl propanoate)

3D-SDF for NP0160285 ([9-(acetyloxy)-12-hydroxy-5a,8,11a-trimethyl-1-oxo-6-(propanoyloxy)-3-(pyridin-3-yl)-6,7,7a,9,10,11,11b,12-octahydro-2,5-dioxatetraphen-8-yl]methyl propanoate)

PDB for NP0160285 ([9-(acetyloxy)-12-hydroxy-5a,8,11a-trimethyl-1-oxo-6-(propanoyloxy)-3-(pyridin-3-yl)-6,7,7a,9,10,11,11b,12-octahydro-2,5-dioxatetraphen-8-yl]methyl propanoate)

3D PDB for NP0160285 ([9-(acetyloxy)-12-hydroxy-5a,8,11a-trimethyl-1-oxo-6-(propanoyloxy)-3-(pyridin-3-yl)-6,7,7a,9,10,11,11b,12-octahydro-2,5-dioxatetraphen-8-yl]methyl propanoate)

SMILES for NP0160285 ([9-(acetyloxy)-12-hydroxy-5a,8,11a-trimethyl-1-oxo-6-(propanoyloxy)-3-(pyridin-3-yl)-6,7,7a,9,10,11,11b,12-octahydro-2,5-dioxatetraphen-8-yl]methyl propanoate)

INCHI for NP0160285 ([9-(acetyloxy)-12-hydroxy-5a,8,11a-trimethyl-1-oxo-6-(propanoyloxy)-3-(pyridin-3-yl)-6,7,7a,9,10,11,11b,12-octahydro-2,5-dioxatetraphen-8-yl]methyl propanoate)

Structure for NP0160285 ([9-(acetyloxy)-12-hydroxy-5a,8,11a-trimethyl-1-oxo-6-(propanoyloxy)-3-(pyridin-3-yl)-6,7,7a,9,10,11,11b,12-octahydro-2,5-dioxatetraphen-8-yl]methyl propanoate)

3D Structure for NP0160285 ([9-(acetyloxy)-12-hydroxy-5a,8,11a-trimethyl-1-oxo-6-(propanoyloxy)-3-(pyridin-3-yl)-6,7,7a,9,10,11,11b,12-octahydro-2,5-dioxatetraphen-8-yl]methyl propanoate)