NP-MRD: Showing NP-Card for [(1r,2s,4ar,6s,7s,8s,8as,10ar)-2-hydroxy-8-[(2s)-4-hydroxy-2-methoxy-5-oxo-2h-furan-3-yl]-6-methoxy-1,4a,7,8a-tetramethyl-decahydro-2h-phenanthren-1-yl]methyl 5-chloro-2-(methylamino)benzoate (NP0311618)

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Record Information

Version

2.0

Created at

2022-09-11 07:43:50 UTC

Updated at

2022-09-11 07:43:51 UTC

NP-MRD ID

NP0311618

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1r,2s,4ar,6s,7s,8s,8as,10ar)-2-hydroxy-8-[(2s)-4-hydroxy-2-methoxy-5-oxo-2h-furan-3-yl]-6-methoxy-1,4a,7,8a-tetramethyl-decahydro-2h-phenanthren-1-yl]methyl 5-chloro-2-(methylamino)benzoate

Description

Trinulactone C belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. Based on a literature review very few articles have been published on Trinulactone C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112209432D          

 43 47  0  0  1  0            999 V2000
    0.5042   -5.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1278   -5.2144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9031   -5.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0463   -6.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8216   -6.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4535   -6.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2288   -6.3430    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3103   -5.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5350   -4.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3918   -4.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0238   -3.6235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165   -3.8716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -3.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.7770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4452   -3.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9355   -2.0625    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
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    1.1270   -2.7770    0.0000 C   0  0  1  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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 29 39  1  0  0  0  0
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 41 42  1  0  0  0  0
 43 42  1  1  0  0  0
 20 43  1  0  0  0  0
 14 43  1  0  0  0  0
M  END

     RDKit          3D

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 38 81  1  0
M  END


  Mrv1652309112209432D          

 43 47  0  0  1  0            999 V2000
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   -2.0238   -3.6235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165   -3.8716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -3.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.7770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4452   -3.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9355   -2.0625    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
    1.9520   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0625    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  2  0  0  0  0  0  0  0  0  0
    4.0145   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8395   -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  2  0  0  0  0  0  0  0  0  0
    4.0145   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8350   -3.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3870   -2.9646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0065   -4.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7602   -4.7202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2920   -4.7971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6789   -4.2451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8719   -4.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6170   -5.2013    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
    3.1895   -3.4914    0.0000 C   0  0  0  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  1  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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 30 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 29 39  1  0  0  0  0
 22 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 43 42  1  1  0  0  0
 20 43  1  0  0  0  0
 14 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0311618

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CNC1=CC=C(Cl)C=C1C(=O)OC[C@]1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@@]1(C)C2C[C@H](OC)[C@@H](C)[C@@H]1C1=C(O)C(=O)O[C@@H]1OC

> <INCHI_IDENTIFIER>
InChI=1S/C33H46ClNO8/c1-17-21(40-6)15-23-31(2)13-11-24(36)33(4,16-42-28(38)19-14-18(34)8-9-20(19)35-5)22(31)10-12-32(23,3)26(17)25-27(37)29(39)43-30(25)41-7/h8-9,14,17,21-24,26,30,35-37H,10-13,15-16H2,1-7H3/t17-,21+,22-,23?,24+,26-,30+,31+,32+,33+/m1/s1

> <INCHI_KEY>
JZAICWSWHDLFSV-DXKRQLRWSA-N

> <FORMULA>
C33H46ClNO8

> <MOLECULAR_WEIGHT>
620.18

> <EXACT_MASS>
619.2911951

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
66.8377690456792

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R,2S,4aR,6S,7S,8S,8aS,10aR)-2-hydroxy-8-[(2S)-4-hydroxy-2-methoxy-5-oxo-2,5-dihydrofuran-3-yl]-6-methoxy-1,4a,7,8a-tetramethyl-tetradecahydrophenanthren-1-yl]methyl 5-chloro-2-(methylamino)benzoate

> <JCHEM_LOGP>
5.659770522666669

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.542355246593665

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.726035143817871

> <JCHEM_PKA_STRONGEST_BASIC>
1.832805251934407

> <JCHEM_POLAR_SURFACE_AREA>
123.55000000000001

> <JCHEM_REFRACTIVITY>
164.39929999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2S,4aR,6S,7S,8S,8aS,10aR)-2-hydroxy-8-[(2S)-4-hydroxy-2-methoxy-5-oxo-2H-furan-3-yl]-6-methoxy-1,4a,7,8a-tetramethyl-decahydro-2H-phenanthren-1-yl]methyl 5-chloro-2-(methylamino)benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       0.941 -10.723   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -0.239  -9.733   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -1.686 -10.260   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.953 -11.777   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.400 -12.304   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.580 -11.314   0.000  0.00  0.00           C+0
HETATM    7 Cl   UNK     0      -6.027 -11.840   0.000  0.00  0.00          Cl+0
HETATM    8  C   UNK     0      -4.313  -9.797   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.865  -9.270   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.598  -7.754   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.778  -6.764   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.151  -7.227   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.883  -5.710   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.564  -5.184   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.831  -6.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.206  -3.850   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.746  -3.850   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.564  -2.516   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.104  -2.516   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.874  -3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.644  -2.516   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.414  -3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.184  -2.516   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.724  -2.516   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.494  -1.183   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       9.034  -1.183   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.494  -3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.034  -3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.724  -5.184   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.494  -6.517   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.025  -6.678   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      10.056  -5.534   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       9.345  -8.185   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      10.752  -8.811   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       8.012  -8.955   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.867  -7.924   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.361  -8.244   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.885  -9.709   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.184  -5.184   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.954  -6.517   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.414  -6.517   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.874  -6.517   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.104  -5.184   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8    3   10                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   43                                             
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   43                                             
CONECT   21   20                                                            
CONECT   22   20   23   39                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   39                                                  
CONECT   30   29   31   36                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   30   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   29   22   40   41                                             
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   20   14                                                  
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₆ClNO₈

Average Mass

620.1800 Da

Monoisotopic Mass

619.29120 Da

IUPAC Name

[(1R,2S,4aR,6S,7S,8S,8aS,10aR)-2-hydroxy-8-[(2S)-4-hydroxy-2-methoxy-5-oxo-2,5-dihydrofuran-3-yl]-6-methoxy-1,4a,7,8a-tetramethyl-tetradecahydrophenanthren-1-yl]methyl 5-chloro-2-(methylamino)benzoate

Traditional Name

[(1R,2S,4aR,6S,7S,8S,8aS,10aR)-2-hydroxy-8-[(2S)-4-hydroxy-2-methoxy-5-oxo-2H-furan-3-yl]-6-methoxy-1,4a,7,8a-tetramethyl-decahydro-2H-phenanthren-1-yl]methyl 5-chloro-2-(methylamino)benzoate

CAS Registry Number

Not Available

SMILES

CNC1=CC=C(Cl)C=C1C(=O)OC[C@]1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@@]1(C)C2C[C@H](OC)[C@@H](C)[C@@H]1C1=C(O)C(=O)O[C@@H]1OC

InChI Identifier

InChI=1S/C33H46ClNO8/c1-17-21(40-6)15-23-31(2)13-11-24(36)33(4,16-42-28(38)19-14-18(34)8-9-20(19)35-5)22(31)10-12-32(23,3)26(17)25-27(37)29(39)43-30(25)41-7/h8-9,14,17,21-24,26,30,35-37H,10-13,15-16H2,1-7H3/t17-,21+,22-,23?,24+,26-,30+,31+,32+,33+/m1/s1

InChI Key

JZAICWSWHDLFSV-DXKRQLRWSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Isocopalane diterpenoid
Diterpenoid
Diterpene lactone
Steroid
Phenanthrene
Hydrophenanthrene
Halobenzoic acid or derivatives
3-halobenzoic acid or derivatives
Benzoate ester
Aminobenzoic acid or derivatives
Benzoic acid or derivatives
Phenylalkylamine
Aniline or substituted anilines
Benzoyl
Secondary aliphatic/aromatic amine
Halobenzene
Chlorobenzene
Benzenoid
Dicarboxylic acid or derivatives
2-furanone
Monocyclic benzene moiety
Aryl halide
Aryl chloride
Vinylogous amide
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Dihydrofuran
Cyclic alcohol
Secondary alcohol
Lactone
Carboxylic acid ester
Amino acid or derivatives
Oxacycle
Organoheterocyclic compound
Secondary amine
Ether
Enol
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Carbonyl group
Amine
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	5.66	ChemAxon
pKa (Strongest Acidic)	8.73	ChemAxon
pKa (Strongest Basic)	1.83	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	123.55 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	164.4 m³·mol⁻¹	ChemAxon
Polarizability	66.84 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

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

146684452

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(1r,2s,4ar,6s,7s,8s,8as,10ar)-2-hydroxy-8-[(2s)-4-hydroxy-2-methoxy-5-oxo-2h-furan-3-yl]-6-methoxy-1,4a,7,8a-tetramethyl-decahydro-2h-phenanthren-1-yl]methyl 5-chloro-2-(methylamino)benzoate (NP0311618)

MOL for NP0311618 ([(1r,2s,4ar,6s,7s,8s,8as,10ar)-2-hydroxy-8-[(2s)-4-hydroxy-2-methoxy-5-oxo-2h-furan-3-yl]-6-methoxy-1,4a,7,8a-tetramethyl-decahydro-2h-phenanthren-1-yl]methyl 5-chloro-2-(methylamino)benzoate)

3D MOL for NP0311618 ([(1r,2s,4ar,6s,7s,8s,8as,10ar)-2-hydroxy-8-[(2s)-4-hydroxy-2-methoxy-5-oxo-2h-furan-3-yl]-6-methoxy-1,4a,7,8a-tetramethyl-decahydro-2h-phenanthren-1-yl]methyl 5-chloro-2-(methylamino)benzoate)

3D SDF for NP0311618 ([(1r,2s,4ar,6s,7s,8s,8as,10ar)-2-hydroxy-8-[(2s)-4-hydroxy-2-methoxy-5-oxo-2h-furan-3-yl]-6-methoxy-1,4a,7,8a-tetramethyl-decahydro-2h-phenanthren-1-yl]methyl 5-chloro-2-(methylamino)benzoate)

3D-SDF for NP0311618 ([(1r,2s,4ar,6s,7s,8s,8as,10ar)-2-hydroxy-8-[(2s)-4-hydroxy-2-methoxy-5-oxo-2h-furan-3-yl]-6-methoxy-1,4a,7,8a-tetramethyl-decahydro-2h-phenanthren-1-yl]methyl 5-chloro-2-(methylamino)benzoate)

PDB for NP0311618 ([(1r,2s,4ar,6s,7s,8s,8as,10ar)-2-hydroxy-8-[(2s)-4-hydroxy-2-methoxy-5-oxo-2h-furan-3-yl]-6-methoxy-1,4a,7,8a-tetramethyl-decahydro-2h-phenanthren-1-yl]methyl 5-chloro-2-(methylamino)benzoate)

3D PDB for NP0311618 ([(1r,2s,4ar,6s,7s,8s,8as,10ar)-2-hydroxy-8-[(2s)-4-hydroxy-2-methoxy-5-oxo-2h-furan-3-yl]-6-methoxy-1,4a,7,8a-tetramethyl-decahydro-2h-phenanthren-1-yl]methyl 5-chloro-2-(methylamino)benzoate)

SMILES for NP0311618 ([(1r,2s,4ar,6s,7s,8s,8as,10ar)-2-hydroxy-8-[(2s)-4-hydroxy-2-methoxy-5-oxo-2h-furan-3-yl]-6-methoxy-1,4a,7,8a-tetramethyl-decahydro-2h-phenanthren-1-yl]methyl 5-chloro-2-(methylamino)benzoate)

INCHI for NP0311618 ([(1r,2s,4ar,6s,7s,8s,8as,10ar)-2-hydroxy-8-[(2s)-4-hydroxy-2-methoxy-5-oxo-2h-furan-3-yl]-6-methoxy-1,4a,7,8a-tetramethyl-decahydro-2h-phenanthren-1-yl]methyl 5-chloro-2-(methylamino)benzoate)

Structure for NP0311618 ([(1r,2s,4ar,6s,7s,8s,8as,10ar)-2-hydroxy-8-[(2s)-4-hydroxy-2-methoxy-5-oxo-2h-furan-3-yl]-6-methoxy-1,4a,7,8a-tetramethyl-decahydro-2h-phenanthren-1-yl]methyl 5-chloro-2-(methylamino)benzoate)

3D Structure for NP0311618 ([(1r,2s,4ar,6s,7s,8s,8as,10ar)-2-hydroxy-8-[(2s)-4-hydroxy-2-methoxy-5-oxo-2h-furan-3-yl]-6-methoxy-1,4a,7,8a-tetramethyl-decahydro-2h-phenanthren-1-yl]methyl 5-chloro-2-(methylamino)benzoate)