NP-MRD: Showing NP-Card for 3-{2-[(1r,2s,4ar,4bs,8as,10ar)-2-[(acetyloxy)methyl]-2-hydroxy-4b,8,8,10a-tetramethyl-decahydrophenanthren-1-yl]-1-hydroxyethyl}-5-oxo-2h-furan-2-yl (2e)-3-phenylprop-2-enoate (NP0256768)

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Record Information

Version

2.0

Created at

2022-09-07 21:42:03 UTC

Updated at

2022-09-07 21:42:04 UTC

NP-MRD ID

NP0256768

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-{2-[(1r,2s,4ar,4bs,8as,10ar)-2-[(acetyloxy)methyl]-2-hydroxy-4b,8,8,10a-tetramethyl-decahydrophenanthren-1-yl]-1-hydroxyethyl}-5-oxo-2h-furan-2-yl (2e)-3-phenylprop-2-enoate

Description

CHEMBL501698 belongs to the class of organic compounds known as cheilanthane sesterterpenoids. These are sesterterpnoids with a structure based on the cheilanthane backbone. Cheilanthane is a tricyclic compound consisting of a tetradecahydrophenanthrene ring system that carries two methyl groups at the 1-position, one methyl group at the 4a-,7-, and 8a-positions, as well as a 3-methylpentyl group at the 8-position. 3-{2-[(1r,2s,4ar,4bs,8as,10ar)-2-[(acetyloxy)methyl]-2-hydroxy-4b,8,8,10a-tetramethyl-decahydrophenanthren-1-yl]-1-hydroxyethyl}-5-oxo-2h-furan-2-yl (2e)-3-phenylprop-2-enoate is found in Cydonia oblonga. Based on a literature review very few articles have been published on CHEMBL501698.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072223422D          

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M  END

     RDKit          3D

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M  END


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   -2.0065   -0.4716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178   -1.8144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425   -1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7425   -2.5928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9520   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3772   -3.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587   -3.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -2.7770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.7770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.7770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1105   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0125   -4.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6256   -5.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5393   -6.3321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3400   -5.0991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1685   -4.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7205   -3.6791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5275   -3.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7825   -4.6352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0795   -3.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8865   -3.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4386   -2.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2455   -2.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7976   -2.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5426   -1.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7356   -1.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1836   -2.0113    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
  6  5  1  6  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 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
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  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
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 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
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 39 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0256768

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC[C@]1(O)CC[C@H]2[C@@](C)(CC[C@H]3C(C)(C)CCC[C@]23C)[C@H]1CC(O)C1=CC(=O)OC1OC(=O)\C=C\C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H48O8/c1-23(37)42-22-36(41)19-15-28-34(4)17-9-16-33(2,3)27(34)14-18-35(28,5)29(36)21-26(38)25-20-31(40)44-32(25)43-30(39)13-12-24-10-7-6-8-11-24/h6-8,10-13,20,26-29,32,38,41H,9,14-19,21-22H2,1-5H3/b13-12+/t26?,27-,28+,29+,32?,34-,35+,36+/m0/s1

> <INCHI_KEY>
IMXZIJOCFAKDPZ-LAQTYACCSA-N

> <FORMULA>
C36H48O8

> <MOLECULAR_WEIGHT>
608.772

> <EXACT_MASS>
608.334918506

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
67.54603642003494

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{2-[(1R,2S,4aR,4bS,8aS,10aR)-2-[(acetyloxy)methyl]-2-hydroxy-4b,8,8,10a-tetramethyl-tetradecahydrophenanthren-1-yl]-1-hydroxyethyl}-5-oxo-2,5-dihydrofuran-2-yl (2E)-3-phenylprop-2-enoate

> <JCHEM_LOGP>
6.261624764666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.720095157501753

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.892937348399311

> <JCHEM_PKA_STRONGEST_BASIC>
-3.064099348190271

> <JCHEM_POLAR_SURFACE_AREA>
119.36000000000001

> <JCHEM_REFRACTIVITY>
165.88869999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-{2-[(1R,2S,4aR,4bS,8aS,10aR)-2-[(acetyloxy)methyl]-2-hydroxy-4b,8,8,10a-tetramethyl-decahydrophenanthren-1-yl]-1-hydroxyethyl}-5-oxo-2H-furan-2-yl (2E)-3-phenylprop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.460  -2.924   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.013  -2.397   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.745  -0.880   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -2.833  -3.387   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.386  -2.860   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.206  -3.850   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.386  -4.840   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.564  -2.516   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.104  -2.516   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.874  -3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.414  -3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.644  -2.516   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.184  -2.516   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.724  -2.516   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.494  -3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.724  -5.184   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.171  -5.710   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.456  -6.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.184  -5.184   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.414  -6.517   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.874  -6.517   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.104  -5.184   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -6.517   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.564  -5.184   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.206  -6.517   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.746  -6.517   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.516  -5.184   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.516  -7.851   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.890  -9.258   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.034 -10.288   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.873 -11.820   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -4.368  -9.518   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -4.048  -8.012   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -5.078  -6.868   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -6.585  -7.188   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -7.061  -8.652   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -7.615  -6.043   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -9.122  -6.363   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -10.152  -5.219   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -11.658  -5.539   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -12.689  -4.395   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -12.213  -2.930   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -10.707  -2.610   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -9.676  -3.754   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                                                       
CONECT    6    5    7    8   24                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   22                                                  
CONECT   11   10   12   13   19                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16   11   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   10   23   24                                             
CONECT   23   22                                                            
CONECT   24   22    6   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   28   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   39                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₈O₈

Average Mass

608.7720 Da

Monoisotopic Mass

608.33492 Da

IUPAC Name

3-{2-[(1R,2S,4aR,4bS,8aS,10aR)-2-[(acetyloxy)methyl]-2-hydroxy-4b,8,8,10a-tetramethyl-tetradecahydrophenanthren-1-yl]-1-hydroxyethyl}-5-oxo-2,5-dihydrofuran-2-yl (2E)-3-phenylprop-2-enoate

Traditional Name

3-{2-[(1R,2S,4aR,4bS,8aS,10aR)-2-[(acetyloxy)methyl]-2-hydroxy-4b,8,8,10a-tetramethyl-decahydrophenanthren-1-yl]-1-hydroxyethyl}-5-oxo-2H-furan-2-yl (2E)-3-phenylprop-2-enoate

CAS Registry Number

Not Available

SMILES

CC(=O)OC[C@]1(O)CC[C@H]2[C@@](C)(CC[C@H]3C(C)(C)CCC[C@]23C)[C@H]1CC(O)C1=CC(=O)OC1OC(=O)\C=C\C1=CC=CC=C1

InChI Identifier

InChI=1S/C36H48O8/c1-23(37)42-22-36(41)19-15-28-34(4)17-9-16-33(2,3)27(34)14-18-35(28,5)29(36)21-26(38)25-20-31(40)44-32(25)43-30(39)13-12-24-10-7-6-8-11-24/h6-8,10-13,20,26-29,32,38,41H,9,14-19,21-22H2,1-5H3/b13-12+/t26?,27-,28+,29+,32?,34-,35+,36+/m0/s1

InChI Key

IMXZIJOCFAKDPZ-LAQTYACCSA-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
Cydonia oblonga	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cheilanthane sesterterpenoids. These are sesterterpnoids with a structure based on the cheilanthane backbone. Cheilanthane is a tricyclic compound consisting of a tetradecahydrophenanthrene ring system that carries two methyl groups at the 1-position, one methyl group at the 4a-,7-, and 8a-positions, as well as a 3-methylpentyl group at the 8-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Cheilanthane sesterterpenoids

Alternative Parents

Substituents

Cheilanthane sesterterpenoid
13-hydroxysteroid
Hydroxysteroid
16-hydroxysteroid
Steroid
Hydrophenanthrene
Phenanthrene
Cinnamic acid or derivatives
Cinnamic acid ester
Tricarboxylic acid or derivatives
Styrene
Acylal
Fatty acid ester
Benzenoid
Fatty acyl
Monocyclic benzene moiety
2-furanone
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Tertiary alcohol
Cyclic alcohol
Dihydrofuran
Secondary alcohol
Lactone
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Acetal
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Organic oxide
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	6.26	ChemAxon
pKa (Strongest Acidic)	1.89	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	119.36 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	165.89 m³·mol⁻¹	ChemAxon
Polarizability	67.55 Å³	ChemAxon
Number of Rings	5	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

8850569

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10675219

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-{2-[(1r,2s,4ar,4bs,8as,10ar)-2-[(acetyloxy)methyl]-2-hydroxy-4b,8,8,10a-tetramethyl-decahydrophenanthren-1-yl]-1-hydroxyethyl}-5-oxo-2h-furan-2-yl (2e)-3-phenylprop-2-enoate (NP0256768)

MOL for NP0256768 (3-{2-[(1r,2s,4ar,4bs,8as,10ar)-2-[(acetyloxy)methyl]-2-hydroxy-4b,8,8,10a-tetramethyl-decahydrophenanthren-1-yl]-1-hydroxyethyl}-5-oxo-2h-furan-2-yl (2e)-3-phenylprop-2-enoate)

3D MOL for NP0256768 (3-{2-[(1r,2s,4ar,4bs,8as,10ar)-2-[(acetyloxy)methyl]-2-hydroxy-4b,8,8,10a-tetramethyl-decahydrophenanthren-1-yl]-1-hydroxyethyl}-5-oxo-2h-furan-2-yl (2e)-3-phenylprop-2-enoate)

3D SDF for NP0256768 (3-{2-[(1r,2s,4ar,4bs,8as,10ar)-2-[(acetyloxy)methyl]-2-hydroxy-4b,8,8,10a-tetramethyl-decahydrophenanthren-1-yl]-1-hydroxyethyl}-5-oxo-2h-furan-2-yl (2e)-3-phenylprop-2-enoate)

3D-SDF for NP0256768 (3-{2-[(1r,2s,4ar,4bs,8as,10ar)-2-[(acetyloxy)methyl]-2-hydroxy-4b,8,8,10a-tetramethyl-decahydrophenanthren-1-yl]-1-hydroxyethyl}-5-oxo-2h-furan-2-yl (2e)-3-phenylprop-2-enoate)

PDB for NP0256768 (3-{2-[(1r,2s,4ar,4bs,8as,10ar)-2-[(acetyloxy)methyl]-2-hydroxy-4b,8,8,10a-tetramethyl-decahydrophenanthren-1-yl]-1-hydroxyethyl}-5-oxo-2h-furan-2-yl (2e)-3-phenylprop-2-enoate)

3D PDB for NP0256768 (3-{2-[(1r,2s,4ar,4bs,8as,10ar)-2-[(acetyloxy)methyl]-2-hydroxy-4b,8,8,10a-tetramethyl-decahydrophenanthren-1-yl]-1-hydroxyethyl}-5-oxo-2h-furan-2-yl (2e)-3-phenylprop-2-enoate)

SMILES for NP0256768 (3-{2-[(1r,2s,4ar,4bs,8as,10ar)-2-[(acetyloxy)methyl]-2-hydroxy-4b,8,8,10a-tetramethyl-decahydrophenanthren-1-yl]-1-hydroxyethyl}-5-oxo-2h-furan-2-yl (2e)-3-phenylprop-2-enoate)

INCHI for NP0256768 (3-{2-[(1r,2s,4ar,4bs,8as,10ar)-2-[(acetyloxy)methyl]-2-hydroxy-4b,8,8,10a-tetramethyl-decahydrophenanthren-1-yl]-1-hydroxyethyl}-5-oxo-2h-furan-2-yl (2e)-3-phenylprop-2-enoate)

Structure for NP0256768 (3-{2-[(1r,2s,4ar,4bs,8as,10ar)-2-[(acetyloxy)methyl]-2-hydroxy-4b,8,8,10a-tetramethyl-decahydrophenanthren-1-yl]-1-hydroxyethyl}-5-oxo-2h-furan-2-yl (2e)-3-phenylprop-2-enoate)

3D Structure for NP0256768 (3-{2-[(1r,2s,4ar,4bs,8as,10ar)-2-[(acetyloxy)methyl]-2-hydroxy-4b,8,8,10a-tetramethyl-decahydrophenanthren-1-yl]-1-hydroxyethyl}-5-oxo-2h-furan-2-yl (2e)-3-phenylprop-2-enoate)