NP-MRD: Showing NP-Card for 1-[1,3a,3b-trihydroxy-7-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-9a,11a-dimethyl-11-[(3-phenylprop-2-enoyl)oxy]-2h,3h,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethyl 3-phenylprop-2-enoate (NP0179829)

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Record Information

Version

2.0

Created at

2022-09-03 18:05:04 UTC

Updated at

2022-09-03 18:05:04 UTC

NP-MRD ID

NP0179829

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-[1,3a,3b-trihydroxy-7-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-9a,11a-dimethyl-11-[(3-phenylprop-2-enoyl)oxy]-2h,3h,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethyl 3-phenylprop-2-enoate

Description

1-[10,11,14-Trihydroxy-5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-2,15-dimethyl-16-[(3-phenylprop-2-enoyl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-14-yl]ethyl 3-phenylprop-2-enoate belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. 1-[1,3a,3b-trihydroxy-7-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-9a,11a-dimethyl-11-[(3-phenylprop-2-enoyl)oxy]-2h,3h,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethyl 3-phenylprop-2-enoate is found in Periploca calophylla. 1-[10,11,14-Trihydroxy-5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-2,15-dimethyl-16-[(3-phenylprop-2-enoyl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-14-yl]ethyl 3-phenylprop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171520062D          

 67 74  0  0  0  0            999 V2000
   -3.2598    3.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0370    0.1699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5052   -0.4608    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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  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  8 10  1  0  0  0  0
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 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
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  3 66  1  0  0  0  0
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M  END

     RDKit          3D

137144  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004171520062D          

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M  END
> <DATABASE_ID>
NP0179829

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1CC(OC2C(C)OC(CC2OC)OC2CCC3(C)C4CC(OC(=O)C=CC5=CC=CC=C5)C5(C)C(O)(CCC5(O)C4(O)CC=C3C2)C(C)OC(=O)C=CC2=CC=CC=C2)OC(C)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C53H70O14/c1-32-47(56)39(60-6)29-46(62-32)67-48-33(2)63-45(30-40(48)61-7)65-38-23-24-49(4)37(28-38)22-25-52(58)41(49)31-42(66-44(55)21-19-36-16-12-9-13-17-36)50(5)51(57,26-27-53(50,52)59)34(3)64-43(54)20-18-35-14-10-8-11-15-35/h8-22,32-34,38-42,45-48,56-59H,23-31H2,1-7H3

> <INCHI_KEY>
OCBIOMRPIAAVIS-UHFFFAOYSA-N

> <FORMULA>
C53H70O14

> <MOLECULAR_WEIGHT>
931.129

> <EXACT_MASS>
930.476556934

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
102.88995725945577

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[10,11,14-trihydroxy-5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-2,15-dimethyl-16-[(3-phenylprop-2-enoyl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl]ethyl 3-phenylprop-2-enoate

> <ALOGPS_LOGP>
4.80

> <JCHEM_LOGP>
6.840328880333336

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.164499398370527

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.655094972743068

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5077387069284605

> <JCHEM_POLAR_SURFACE_AREA>
188.89999999999998

> <JCHEM_REFRACTIVITY>
247.77820000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[10,11,14-trihydroxy-5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-2,15-dimethyl-16-[(3-phenylprop-2-enoyl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl]ethyl 3-phenylprop-2-enoate

> <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      -6.085   7.017   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.608   5.569   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.615   4.391   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.139   2.943   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.146   1.766   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -5.669   0.317   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -4.676  -0.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.160  -0.589   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.637   0.859   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.168  -1.766   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.691  -3.215   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.207  -3.486   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.200  -2.309   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -6.716  -2.580   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -7.708  -1.402   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.698  -4.392   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.182  -4.121   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.341  -2.673   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.857  -2.402   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.850  -3.579   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.373  -2.131   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.366  -3.308   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.889  -1.859   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.405  -1.588   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.928  -0.140   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.935   1.037   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.419   0.766   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.458   2.486   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.466   3.663   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.989   5.111   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.996   6.289   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.519   7.737   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.035   8.008   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.028   6.831   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.505   5.382   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.398  -2.766   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.069  -1.380   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.937  -2.816   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       8.826  -1.280   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       9.365  -4.295   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.090  -5.159   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.874  -4.214   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       6.505  -5.709   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       5.358  -4.485   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       5.939  -5.912   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       4.835  -5.934   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.319  -6.205   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.326  -5.027   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.810  -5.298   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.453  -2.545   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      10.976  -1.096   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      11.445  -3.722   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      12.961  -3.451   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      13.954  -4.628   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      13.485  -2.003   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      12.492  -0.825   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      13.015   0.623   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      12.022   1.800   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      12.546   3.249   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      14.062   3.520   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      15.054   2.343   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      14.531   0.894   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -3.630   2.037   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      -3.107   3.485   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -1.591   3.756   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -4.099   4.662   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      -3.576   6.111   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   66                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   63                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12    7   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   11   17                                                       
CONECT   17   16   18   49                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   48                                             
CONECT   21   20                                                            
CONECT   22   20   23   44                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   36                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   30                                                       
CONECT   36   24   37   38   42                                             
CONECT   37   36                                                            
CONECT   38   36   39   40   50                                             
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   36   43   44                                             
CONECT   43   42                                                            
CONECT   44   42   22   45   46                                             
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   20   49                                                  
CONECT   49   48   17                                                       
CONECT   50   38   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   62                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   57                                                       
CONECT   63    5   64                                                       
CONECT   64   63   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64    3   67                                                  
CONECT   67   66                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  148    0
END

View in JSmol

Synonyms

Value	Source
1-[10,11,14-Trihydroxy-5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-2,15-dimethyl-16-[(3-phenylprop-2-enoyl)oxy]tetracyclo[8.7.0.0,.0,]heptadec-7-en-14-yl]ethyl 3-phenylprop-2-enoic acid	Generator
1-[10,11,14-Trihydroxy-5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-2,15-dimethyl-16-[(3-phenylprop-2-enoyl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl]ethyl 3-phenylprop-2-enoic acid	Generator

Chemical Formula

C₅₃H₇₀O₁₄

Average Mass

931.1290 Da

Monoisotopic Mass

930.47656 Da

IUPAC Name

1-[10,11,14-trihydroxy-5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-2,15-dimethyl-16-[(3-phenylprop-2-enoyl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl]ethyl 3-phenylprop-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1CC(OC2C(C)OC(CC2OC)OC2CCC3(C)C4CC(OC(=O)C=CC5=CC=CC=C5)C5(C)C(O)(CCC5(O)C4(O)CC=C3C2)C(C)OC(=O)C=CC2=CC=CC=C2)OC(C)C1O

InChI Identifier

InChI=1S/C53H70O14/c1-32-47(56)39(60-6)29-46(62-32)67-48-33(2)63-45(30-40(48)61-7)65-38-23-24-49(4)37(28-38)22-25-52(58)41(49)31-42(66-44(55)21-19-36-16-12-9-13-17-36)50(5)51(57,26-27-53(50,52)59)34(3)64-43(54)20-18-35-14-10-8-11-15-35/h8-22,32-34,38-42,45-48,56-59H,23-31H2,1-7H3

InChI Key

OCBIOMRPIAAVIS-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
Periploca calophylla	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Steroidal glycoside
Steroid ester
Pregnane-skeleton
14-hydroxysteroid
Hydroxysteroid
17-hydroxysteroid
Delta-5-steroid
Cinnamic acid or derivatives
Cinnamic acid ester
Disaccharide
O-glycosyl compound
Glycosyl compound
Styrene
Benzenoid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Oxane
Enoate ester
Tertiary alcohol
Alpha,beta-unsaturated carboxylic ester
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Ether
Polyol
Dialkyl ether
Organoheterocyclic compound
Acetal
Carboxylic acid derivative
Oxacycle
Organooxygen compound
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
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	4.8	ALOGPS
logP	6.84	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	12.66	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	188.9 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	247.78 m³·mol⁻¹	ChemAxon
Polarizability	102.89 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-[1,3a,3b-trihydroxy-7-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-9a,11a-dimethyl-11-[(3-phenylprop-2-enoyl)oxy]-2h,3h,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethyl 3-phenylprop-2-enoate (NP0179829)

MOL for NP0179829 (1-[1,3a,3b-trihydroxy-7-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-9a,11a-dimethyl-11-[(3-phenylprop-2-enoyl)oxy]-2h,3h,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethyl 3-phenylprop-2-enoate)

3D MOL for NP0179829 (1-[1,3a,3b-trihydroxy-7-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-9a,11a-dimethyl-11-[(3-phenylprop-2-enoyl)oxy]-2h,3h,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethyl 3-phenylprop-2-enoate)

3D SDF for NP0179829 (1-[1,3a,3b-trihydroxy-7-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-9a,11a-dimethyl-11-[(3-phenylprop-2-enoyl)oxy]-2h,3h,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethyl 3-phenylprop-2-enoate)

3D-SDF for NP0179829 (1-[1,3a,3b-trihydroxy-7-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-9a,11a-dimethyl-11-[(3-phenylprop-2-enoyl)oxy]-2h,3h,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethyl 3-phenylprop-2-enoate)

PDB for NP0179829 (1-[1,3a,3b-trihydroxy-7-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-9a,11a-dimethyl-11-[(3-phenylprop-2-enoyl)oxy]-2h,3h,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethyl 3-phenylprop-2-enoate)

3D PDB for NP0179829 (1-[1,3a,3b-trihydroxy-7-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-9a,11a-dimethyl-11-[(3-phenylprop-2-enoyl)oxy]-2h,3h,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethyl 3-phenylprop-2-enoate)

SMILES for NP0179829 (1-[1,3a,3b-trihydroxy-7-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-9a,11a-dimethyl-11-[(3-phenylprop-2-enoyl)oxy]-2h,3h,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethyl 3-phenylprop-2-enoate)

INCHI for NP0179829 (1-[1,3a,3b-trihydroxy-7-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-9a,11a-dimethyl-11-[(3-phenylprop-2-enoyl)oxy]-2h,3h,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethyl 3-phenylprop-2-enoate)

Structure for NP0179829 (1-[1,3a,3b-trihydroxy-7-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-9a,11a-dimethyl-11-[(3-phenylprop-2-enoyl)oxy]-2h,3h,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethyl 3-phenylprop-2-enoate)

3D Structure for NP0179829 (1-[1,3a,3b-trihydroxy-7-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-9a,11a-dimethyl-11-[(3-phenylprop-2-enoyl)oxy]-2h,3h,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]ethyl 3-phenylprop-2-enoate)