NP-MRD: Showing NP-Card for Globostellatic acid K (NP0077968)

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Record Information

Version

2.0

Created at

2022-04-28 23:07:10 UTC

Updated at

2022-04-28 23:07:10 UTC

NP-MRD ID

NP0077968

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Globostellatic acid K

Description

Globostellatic acid K is found in Rhabdastrella globostellata.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292201072D          

 41 43  0  0  1  0            999 V2000
    3.9558    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5212    0.4383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9112   -0.2887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7358   -0.3145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1704    0.3867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7804    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9950    0.3610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4296    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2542    1.0365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0396    1.7892    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
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  4 11  1  6  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  4 14  1  1  0  0  0
  3 15  1  6  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
  2 18  1  0  0  0  0
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 27 38  1  0  0  0  0
 23 39  1  0  0  0  0
 17 40  1  1  0  0  0
  2 41  1  6  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652304292201072D          

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    2.1640    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002    0.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6989    1.2168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608   -0.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8307   -0.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9770   -1.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3469   -1.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4932   -2.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1369   -3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0094   -4.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6206   -4.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4744   -5.4188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1044   -5.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7345   -6.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5718   -6.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6371   -5.3214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019   -5.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4481   -6.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244   -6.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9131   -2.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0544   -0.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7565   -0.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1312    1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  4 11  1  6  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  4 14  1  1  0  0  0
  3 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 30 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 27 38  1  0  0  0  0
 23 39  1  0  0  0  0
 17 40  1  1  0  0  0
  2 41  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0077968

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCO[C@H](\C=C\C(\C)=C\C=C\C(\C)=C1\C(=O)C[C@@H]2[C@]1(C)CC[C@@H]1[C@]2(C)CC[C@@H](OC(C)=O)[C@]1(C)C(O)=O)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C34H50O7/c1-10-40-27(31(5,6)39)15-14-21(2)12-11-13-22(3)29-24(36)20-26-32(7)19-17-28(41-23(4)35)34(9,30(37)38)25(32)16-18-33(26,29)8/h11-15,25-28,39H,10,16-20H2,1-9H3,(H,37,38)/b13-11+,15-14+,21-12+,29-22-/t25-,26+,27-,28-,32+,33+,34-/m1/s1

> <INCHI_KEY>
OGWOVOJMJVNNDW-JMGLQUSMSA-N

> <FORMULA>
C34H50O7

> <MOLECULAR_WEIGHT>
570.767

> <EXACT_MASS>
570.35565395

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
65.9074002855457

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E,3aS,5aR,6R,7R,9aR,9bS)-7-(acetyloxy)-3-[(3E,5E,7E,9R)-9-ethoxy-10-hydroxy-6,10-dimethylundeca-3,5,7-trien-2-ylidene]-3a,6,9a-trimethyl-2-oxo-dodecahydro-1H-cyclopenta[a]naphthalene-6-carboxylic acid

> <ALOGPS_LOGP>
5.78

> <JCHEM_LOGP>
5.323984498333331

> <ALOGPS_LOGS>
-5.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.26339959794445

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.376460345811313

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1209884377147086

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000002

> <JCHEM_REFRACTIVITY>
162.86370000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E,3aS,5aR,6R,7R,9aR,9bS)-7-(acetyloxy)-3-[(3E,5E,7E,9R)-9-ethoxy-10-hydroxy-6,10-dimethylundeca-3,5,7-trien-2-ylidene]-3a,6,9a-trimethyl-2-oxo-octahydrocyclopenta[a]naphthalene-6-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       7.384   2.127   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.573   0.818   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.301  -0.539   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.840  -0.587   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.651   0.722   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.923   2.079   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      11.191   0.674   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      12.002   1.983   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      13.541   1.935   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      11.274   3.340   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.846  -2.127   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      10.182  -2.892   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       7.515  -2.902   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      10.120  -1.444   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.490  -1.848   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.950  -1.800   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.222  -0.443   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.034   0.866   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.039   2.042   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.614   1.460   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.305   2.271   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.727  -0.076   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.551  -1.070   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.824  -2.586   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.648  -3.580   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.921  -5.095   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.255  -6.090   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.018  -7.605   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.159  -8.599   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.886 -10.115   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.062 -11.109   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.238 -12.104   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.067 -12.285   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -3.056  -9.933   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.564 -10.636   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.836 -12.152   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.286 -12.673   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.705  -5.568   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.102  -0.549   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.279  -1.660   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.845   2.175   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   18   41                                             
CONECT    3    2    4   15                                                  
CONECT    4    3    5   11   14                                             
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    4   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    4                                                            
CONECT   15    3   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22   40                                             
CONECT   18   17    2   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   17   23                                                  
CONECT   23   22   24   39                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   38                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31                                                            
CONECT   35   30   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   27                                                            
CONECT   39   23                                                            
CONECT   40   17                                                            
CONECT   41    2                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₅₀O₇

Average Mass

570.7670 Da

Monoisotopic Mass

570.35565 Da

IUPAC Name

(3E,3aS,5aR,6R,7R,9aR,9bS)-7-(acetyloxy)-3-[(3E,5E,7E,9R)-9-ethoxy-10-hydroxy-6,10-dimethylundeca-3,5,7-trien-2-ylidene]-3a,6,9a-trimethyl-2-oxo-dodecahydro-1H-cyclopenta[a]naphthalene-6-carboxylic acid

Traditional Name

(3E,3aS,5aR,6R,7R,9aR,9bS)-7-(acetyloxy)-3-[(3E,5E,7E,9R)-9-ethoxy-10-hydroxy-6,10-dimethylundeca-3,5,7-trien-2-ylidene]-3a,6,9a-trimethyl-2-oxo-octahydrocyclopenta[a]naphthalene-6-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCO[C@H](\C=C\C(\C)=C\C=C\C(\C)=C1\C(=O)C[C@@H]2[C@]1(C)CC[C@@H]1[C@]2(C)CC[C@@H](OC(C)=O)[C@]1(C)C(O)=O)C(C)(C)O

InChI Identifier

InChI=1S/C34H50O7/c1-10-40-27(31(5,6)39)15-14-21(2)12-11-13-22(3)29-24(36)20-26-32(7)19-17-28(41-23(4)35)34(9,30(37)38)25(32)16-18-33(26,29)8/h11-15,25-28,39H,10,16-20H2,1-9H3,(H,37,38)/b13-11+,15-14+,21-12+,29-22-/t25-,26+,27-,28-,32+,33+,34-/m1/s1

InChI Key

OGWOVOJMJVNNDW-JMGLQUSMSA-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
Rhabdastrella globostellata	-	KNApSAcK

Chemical Taxonomy

Classification

Not classified

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	5.78	ALOGPS
logP	5.32	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	4.38	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	162.86 m³·mol⁻¹	ChemAxon
Polarizability	65.91 Å³	ChemAxon
Number of Rings	3	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

Not Available

References

General References

Not Available

Showing NP-Card for Globostellatic acid K (NP0077968)

MOL for NP0077968 (Globostellatic acid K)

3D MOL for NP0077968 (Globostellatic acid K)

3D SDF for NP0077968 (Globostellatic acid K)

3D-SDF for NP0077968 (Globostellatic acid K)

PDB for NP0077968 (Globostellatic acid K)

3D PDB for NP0077968 (Globostellatic acid K)

SMILES for NP0077968 (Globostellatic acid K)

INCHI for NP0077968 (Globostellatic acid K)

Structure for NP0077968 (Globostellatic acid K)

3D Structure for NP0077968 (Globostellatic acid K)