NP-MRD: Showing NP-Card for Ulapualide A (NP0070555)

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Record Information

Version

2.0

Created at

2022-04-28 15:57:14 UTC

Updated at

2022-04-28 15:57:14 UTC

NP-MRD ID

NP0070555

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ulapualide A

Description

(1E,3R,4R,5R,9S,10S,12S,13R,14S,16E,21S,27S)-4-O-Acetyl-25-oxo-27-methyl-21-O-de(aminocarbonyl)-27-demethoxy-4-O,23,26-tridemethyl-25-deoxykabiramide C belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. Ulapualide A is found in Hexabranchus sanguineus. Based on a literature review very few articles have been published on (1E,3R,4R,5R,9S,10S,12S,13R,14S,16E,21S,27S)-4-O-Acetyl-25-oxo-27-methyl-21-O-de(aminocarbonyl)-27-demethoxy-4-O,23,26-tridemethyl-25-deoxykabiramide C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282217572D          

 63 66  0  0  1  0            999 V2000
   24.3045   -0.0734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4975    0.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.6370   -1.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3907   -0.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4467   -2.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4295   -3.1494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6397   -3.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1688   -2.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6676   -2.0532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7513   -4.0558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.9616   -4.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1373   -4.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0682   -5.1509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3303   -4.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5914   -3.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7045    0.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9900    1.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2756    0.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2756   -0.2285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5611    1.0090    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8466    0.5965    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   22.1242   -4.7918    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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  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  0  0  0  0
 25 26  1  0  0  0  0
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  2 32  1  0  0  0  0
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 38 60  1  6  0  0  0
 60 61  1  0  0  0  0
 18 62  1  6  0  0  0
 11 63  1  1  0  0  0
M  END

     RDKit          3D

127130  0  0  0  0  0  0  0  0999 V2000
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 61126  1  0
 62127  1  0
M  END


  Mrv1652304282217572D          

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 32 33  1  0  0  0  0
 29 33  2  0  0  0  0
 25 34  1  1  0  0  0
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 24 36  1  6  0  0  0
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 18 62  1  6  0  0  0
 11 63  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0070555

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H](C[C@@H]1OC(=O)C[C@@H](O)CCCC(=O)C[C@H](C)C2=COC(=N2)C2=COC(=N2)C2=COC(\C=C/C[C@H](OC)[C@H]1C)=N2)[C@@H](C)CCC(=O)[C@H](C)[C@H](OC(C)=O)[C@H](C)\C=C\N(C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C46H64N4O13/c1-27(16-17-38(55)30(4)44(62-32(6)52)28(2)18-19-50(7)26-51)40(58-9)22-41-31(5)39(57-8)14-11-15-42-47-36(24-59-42)45-49-37(25-61-45)46-48-35(23-60-46)29(3)20-33(53)12-10-13-34(54)21-43(56)63-41/h11,15,18-19,23-31,34,39-41,44,54H,10,12-14,16-17,20-22H2,1-9H3/b15-11-,19-18+/t27-,28+,29-,30-,31+,34-,39-,40-,41-,44+/m0/s1

> <INCHI_KEY>
LVCVJHOYJVOSGI-JZNATXKRSA-N

> <FORMULA>
C46H64N4O13

> <MOLECULAR_WEIGHT>
881.033

> <EXACT_MASS>
880.446988137

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
96.1126657660658

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1E,3R,4R,5R,9S,10S)-11-[(10S,16S,20S,21R,22S,24Z)-16-hydroxy-22-methoxy-10,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.1^{2,5}.1^{6,9}]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-20-yl]-10-methoxy-3,5,9-trimethyl-1-(N-methylformamido)-6-oxoundec-1-en-4-yl acetate

> <ALOGPS_LOGP>
4.75

> <JCHEM_LOGP>
4.839992793999999

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.755305958106014

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.999302044842945

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9672031289534265

> <JCHEM_POLAR_SURFACE_AREA>
223.82999999999996

> <JCHEM_REFRACTIVITY>
250.34680000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E,3R,4R,5R,9S,10S)-11-[(10S,16S,20S,21R,22S,24Z)-16-hydroxy-22-methoxy-10,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.1^{2,5}.1^{6,9}]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-20-yl]-10-methoxy-3,5,9-trimethyl-1-(N-methylformamido)-6-oxoundec-1-en-4-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  O   UNK     0      45.368  -0.137   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      43.862   0.183   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      43.092  -1.151   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      44.122  -2.295   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      45.529  -1.669   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      43.767  -4.339   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      43.735  -5.879   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      42.261  -6.324   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      41.382  -5.059   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      42.313  -3.833   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      40.603  -7.571   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      39.128  -8.016   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      37.590  -8.080   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      37.461  -9.615   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      36.083  -7.760   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.704  -7.076   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      33.538  -6.069   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      32.659  -4.805   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      32.122  -3.361   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      31.961  -1.830   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      30.422  -1.798   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      32.186  -0.306   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      32.783   1.113   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      33.714   2.340   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      34.921   3.297   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      36.328   3.923   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      37.846   4.180   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      39.381   4.051   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      40.835   3.544   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      42.153   4.342   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      43.318   3.336   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      42.722   1.916   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      41.187   2.045   0.000  0.00  0.00           N+0
HETATM   34  O   UNK     0      34.123   4.614   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      34.865   5.963   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      32.614   3.418   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      31.449   1.883   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      30.116   1.113   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      28.782   1.883   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      28.782   3.423   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      27.448   1.113   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      26.115   1.883   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      24.781   1.113   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      24.781  -0.427   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      23.447   1.883   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      22.114   1.113   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      20.780   1.883   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      19.446   1.113   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      18.113   1.883   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0      16.779   1.113   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0      15.445   1.883   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      14.112   1.113   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      16.779  -0.427   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      20.780   3.423   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      22.114  -0.427   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      23.447  -1.197   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      23.447  -2.737   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      24.979  -1.358   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      23.447   3.423   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      30.116  -0.427   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      28.782  -1.197   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      31.294  -5.518   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      41.299  -8.945   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3   32                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    6                                                       
CONECT   11    8   12   63                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   62                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   37                                                  
CONECT   24   23   25   36                                                  
CONECT   25   24   26   34                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   33                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31    2   33                                                  
CONECT   33   32   29                                                       
CONECT   34   25   35                                                       
CONECT   35   34                                                            
CONECT   36   24                                                            
CONECT   37   23   38                                                       
CONECT   38   37   39   60                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   59                                                  
CONECT   46   45   47   55                                                  
CONECT   47   46   48   54                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   53                                                  
CONECT   51   50   52                                                       
CONECT   52   51                                                            
CONECT   53   50                                                            
CONECT   54   47                                                            
CONECT   55   46   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56                                                            
CONECT   59   45                                                            
CONECT   60   38   61                                                       
CONECT   61   60                                                            
CONECT   62   18                                                            
CONECT   63   11                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  132    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₆H₆₄N₄O₁₃

Average Mass

881.0330 Da

Monoisotopic Mass

880.44699 Da

IUPAC Name

(1E,3R,4R,5R,9S,10S)-11-[(10S,16S,20S,21R,22S,24Z)-16-hydroxy-22-methoxy-10,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.1^{2,5}.1^{6,9}]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-20-yl]-10-methoxy-3,5,9-trimethyl-1-(N-methylformamido)-6-oxoundec-1-en-4-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@@H](C[C@@H]1OC(=O)C[C@@H](O)CCCC(=O)C[C@H](C)C2=COC(=N2)C2=COC(=N2)C2=COC(\C=C/C[C@H](OC)[C@H]1C)=N2)[C@@H](C)CCC(=O)[C@H](C)[C@H](OC(C)=O)[C@H](C)\C=C\N(C)C=O

InChI Identifier

InChI=1S/C46H64N4O13/c1-27(16-17-38(55)30(4)44(62-32(6)52)28(2)18-19-50(7)26-51)40(58-9)22-41-31(5)39(57-8)14-11-15-42-47-36(24-59-42)45-49-37(25-61-45)46-48-35(23-60-46)29(3)20-33(53)12-10-13-34(54)21-43(56)63-41/h11,15,18-19,23-31,34,39-41,44,54H,10,12-14,16-17,20-22H2,1-9H3/b15-11-,19-18+/t27-,28+,29-,30-,31+,34-,39-,40-,41-,44+/m0/s1

InChI Key

LVCVJHOYJVOSGI-JZNATXKRSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Hexabranchus sanguineus	Animalia	KNApSAcK

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

Diterpenoid
Diterpene lactone
Macrolide
Dicarboxylic acid or derivatives
Heteroaromatic compound
Tertiary carboxylic acid amide
Oxazole
Azole
Cyclic ketone
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
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	4.75	ALOGPS
logP	4.84	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	15	ChemAxon
pKa (Strongest Basic)	-0.97	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	223.83 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	250.35 m³·mol⁻¹	ChemAxon
Polarizability	96.11 Å³	ChemAxon
Number of Rings	4	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

119080218

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Ulapualide A (NP0070555)

MOL for NP0070555 (Ulapualide A)

3D MOL for NP0070555 (Ulapualide A)

3D SDF for NP0070555 (Ulapualide A)

3D-SDF for NP0070555 (Ulapualide A)

PDB for NP0070555 (Ulapualide A)

3D PDB for NP0070555 (Ulapualide A)

SMILES for NP0070555 (Ulapualide A)

INCHI for NP0070555 (Ulapualide A)

Structure for NP0070555 (Ulapualide A)

3D Structure for NP0070555 (Ulapualide A)