NP-MRD: Showing NP-Card for 26-O-Acetylsootepin A (NP0138034)

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Record Information

Version

2.0

Created at

2022-05-31 16:44:02 UTC

Updated at

2022-05-31 16:44:02 UTC

NP-MRD ID

NP0138034

Secondary Accession Numbers

None

Natural Product Identification

Common Name

26-O-Acetylsootepin A

Description

26-O-Acetylsootepin A belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on 26-O-Acetylsootepin A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305312218442D          

 45 49  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652305312218442D          

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    1.7456   -2.7880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8426   -1.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6506   -1.7224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1021   -2.3386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3152   -1.2337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854   -1.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7686   -1.4553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7350   -2.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2237   -3.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9100   -2.5055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2499   -3.2573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3615   -3.1218    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9777   -3.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7609   -3.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3771   -3.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2102   -4.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1603   -3.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7765   -4.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8130   -3.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5535   -2.9549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0050   -3.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1971   -3.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9377   -2.6210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3277   -3.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9731   -0.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2610    0.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6899    0.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4020   -0.2478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1188    0.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1235    0.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8309   -0.2559    0.0000 O   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  1  0  0  0
  5  7  1  6  0  0  0
  8  5  1  1  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 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  2  0  0  0  0
 22 24  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 26 33  1  0  0  0  0
 34 33  1  1  0  0  0
 14 34  1  0  0  0  0
 26 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
  8 37  1  0  0  0  0
 12 37  1  0  0  0  0
 37 38  1  1  0  0  0
  2 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0138034

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(CC[C@@]([H])(C)[C@@]1([H])CC[C@@]2(C)[C@]3([H])C[C@@]4([H])OC(=O)C(=C)[C@@]4([H])[C@@]4(CCC(=O)OC)C[C@@]34CC[C@]12C)=C(\C)COC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H48O6/c1-20(18-38-23(4)34)9-8-10-21(2)24-11-13-31(6)26-17-25-28(22(3)29(36)39-25)33(14-12-27(35)37-7)19-32(26,33)16-15-30(24,31)5/h9,21,24-26,28H,3,8,10-19H2,1-2,4-7H3/b20-9+/t21-,24-,25-,26+,28-,30-,31+,32+,33-/m1/s1

> <INCHI_KEY>
FIRSFLGJMZPSJW-ZVSFRYLWSA-N

> <FORMULA>
C33H48O6

> <MOLECULAR_WEIGHT>
540.741

> <EXACT_MASS>
540.345089266

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
63.51667878674624

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 3-[(1S,3R,4R,8R,10S,11S,14R,15R)-14-[(2R,5E)-7-(acetyloxy)-6-methylhept-5-en-2-yl]-11,15-dimethyl-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.0^{1,3}.0^{4,8}.0^{11,15}]heptadecan-3-yl]propanoate

> <JCHEM_LOGP>
5.805813887666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.4820479672006925

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
149.4015

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-[(1S,3R,4R,8R,10S,11S,14R,15R)-14-[(2R,5E)-7-(acetyloxy)-6-methylhept-5-en-2-yl]-11,15-dimethyl-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.0^{1,3}.0^{4,8}.0^{11,15}]heptadecan-3-yl]propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-MAY-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAY-22         0                                  
HETATM    1  H   UNK     0      -5.004  -2.765   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      -3.674  -1.987   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.336  -2.750   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.327  -4.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.989  -5.052   0.000  0.00  0.00           C+0
HETATM    6  H   UNK     0      -2.319  -5.830   0.000  0.00  0.00           H+0
HETATM    7  C   UNK     0      -0.981  -6.592   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.340  -4.274   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0      -0.956  -3.443   0.000  0.00  0.00           H+0
HETATM   10  C   UNK     0       0.492  -2.742   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.997  -2.413   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.774  -3.742   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.672  -2.491   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.282  -4.054   0.000  0.00  0.00           C+0
HETATM   15  H   UNK     0       3.258  -5.204   0.000  0.00  0.00           H+0
HETATM   16  C   UNK     0       5.306  -2.904   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.814  -3.215   0.000  0.00  0.00           C+0
HETATM   18  H   UNK     0       5.791  -4.365   0.000  0.00  0.00           H+0
HETATM   19  O   UNK     0       8.055  -2.303   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.306  -3.201   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.768  -2.717   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.839  -4.668   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.751  -5.909   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.299  -4.677   0.000  0.00  0.00           C+0
HETATM   25  H   UNK     0       7.933  -6.080   0.000  0.00  0.00           H+0
HETATM   26  C   UNK     0       6.275  -5.827   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.425  -6.851   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.887  -6.367   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.037  -7.391   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       9.726  -8.899   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      11.499  -6.907   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      12.649  -7.931   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.251  -6.978   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.767  -5.516   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.743  -6.666   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.235  -6.355   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.750  -4.893   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.612  -5.930   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.683  -0.447   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.354   0.330   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.021   0.315   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -6.350  -0.462   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -7.688   0.300   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -7.697   1.840   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -9.018  -0.478   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   39                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9   10   37                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   37                                             
CONECT   13   12                                                            
CONECT   14   12   15   16   34                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19   24                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   17   25   26                                             
CONECT   25   24                                                            
CONECT   26   24   27   33   34                                             
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31                                                            
CONECT   33   26   34                                                       
CONECT   34   33   14   26   35                                             
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36    8   12   38                                             
CONECT   38   37                                                            
CONECT   39    2   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₈O₆

Average Mass

540.7410 Da

Monoisotopic Mass

540.34509 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

1772588-99-4

SMILES

[H]\C(CC[C@@]([H])(C)[C@@]1([H])CC[C@@]2(C)[C@]3([H])C[C@@]4([H])OC(=O)C(=C)[C@@]4([H])[C@@]4(CCC(=O)OC)C[C@@]34CC[C@]12C)=C(\C)COC(C)=O

InChI Identifier

InChI=1S/C33H48O6/c1-20(18-38-23(4)34)9-8-10-21(2)24-11-13-31(6)26-17-25-28(22(3)29(36)39-25)33(14-12-27(35)37-7)19-32(26,33)16-15-30(24,31)5/h9,21,24-26,28H,3,8,10-19H2,1-2,4-7H3/b20-9+/t21-,24-,25-,26+,28-,30-,31+,32+,33-/m1/s1

InChI Key

FIRSFLGJMZPSJW-ZVSFRYLWSA-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 triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Naphthofuran
Tricarboxylic acid or derivatives
Carbocyclic fatty acid
Fatty acid ester
Fatty acyl
Gamma butyrolactone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Tetrahydrofuran
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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

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

107562011

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

134714916

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 26-O-Acetylsootepin A (NP0138034)

MOL for NP0138034 (26-O-Acetylsootepin A)

3D MOL for NP0138034 (26-O-Acetylsootepin A)

3D SDF for NP0138034 (26-O-Acetylsootepin A)

3D-SDF for NP0138034 (26-O-Acetylsootepin A)

PDB for NP0138034 (26-O-Acetylsootepin A)

3D PDB for NP0138034 (26-O-Acetylsootepin A)

SMILES for NP0138034 (26-O-Acetylsootepin A)

INCHI for NP0138034 (26-O-Acetylsootepin A)

Structure for NP0138034 (26-O-Acetylsootepin A)

3D Structure for NP0138034 (26-O-Acetylsootepin A)