NP-MRD: Showing NP-Card for Agavegenin A (NP0084999)

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Record Information

Version

1.0

Created at

2022-04-29 05:35:29 UTC

Updated at

2022-04-29 05:35:29 UTC

NP-MRD ID

NP0084999

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Agavegenin A

Description

Agavegenin A is found in Agave americana .

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292207352D          

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M  END

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M  END


  Mrv1652304292207352D          

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    7.3276   -2.7154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319   -3.4645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2076   -4.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 15 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 13 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 10 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
  8 38  1  0  0  0  0
 38 39  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0084999

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12C[C@@]3([H])[C@]4([H])C[C@H](O)[C@@]5([H])C[C@@H](O)CC[C@]5(C)[C@@]4([H])[C@H](O)C[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(O2)OC[C@H](C)C[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O6/c1-13-7-22(31)27(32-12-13)14(2)23-21(33-27)10-17-16-9-19(29)18-8-15(28)5-6-25(18,3)24(16)20(30)11-26(17,23)4/h13-24,28-31H,5-12H2,1-4H3/t13-,14+,15+,16+,17+,18-,19+,20-,21+,22+,23+,24-,25+,26+,27+/m1/s1

> <INCHI_KEY>
LWFDEODDNLNQEZ-QWVOMTLKSA-N

> <FORMULA>
C27H44O6

> <MOLECULAR_WEIGHT>
464.643

> <EXACT_MASS>
464.313789137

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
54.031680673473275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'S,2S,2'S,3S,4'S,5R,7'S,8'R,9'S,11'R,12'S,13'S,16'S,18'S,19'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-3,11',16',19'-tetrol

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
1.869153200333333

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.761480805962528

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.216657148364256

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3101899061857484

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
123.85200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,2S,2'S,3S,4'S,5R,7'S,8'R,9'S,11'R,12'S,13'S,16'S,18'S,19'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-3,11',16',19'-tetrol

> <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       8.032  -6.134   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.552  -5.884   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.095  -4.443   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.615  -4.193   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      12.159  -2.752   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      10.528  -7.075   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      12.048  -6.825   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      12.591  -5.384   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      13.282  -4.008   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      14.805  -4.240   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0      14.555  -2.721   0.000  0.00  0.00           H+0
HETATM   12  C   UNK     0      16.173  -3.533   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.268  -4.616   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0      18.114  -5.903   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0      18.805  -4.526   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0      17.959  -3.240   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0      19.497  -3.150   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.034  -3.061   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      21.725  -1.685   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      21.880  -4.347   0.000  0.00  0.00           C+0
HETATM   21  H   UNK     0      22.726  -5.634   0.000  0.00  0.00           H+0
HETATM   22  C   UNK     0      23.418  -4.258   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      24.264  -5.545   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      25.801  -5.455   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      23.573  -6.921   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.035  -7.010   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      21.189  -5.724   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      20.498  -7.100   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      19.652  -5.813   0.000  0.00  0.00           C+0
HETATM   30  H   UNK     0      20.343  -4.437   0.000  0.00  0.00           H+0
HETATM   31  C   UNK     0      18.960  -7.189   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      19.807  -8.476   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      17.423  -7.279   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.577  -5.992   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.746  -7.289   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.054  -5.760   0.000  0.00  0.00           C+0
HETATM   37  H   UNK     0      13.678  -5.069   0.000  0.00  0.00           H+0
HETATM   38  C   UNK     0      13.686  -6.467   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.454  -7.989   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4                                                            
CONECT    6    2    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    4    9   38                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   12   36                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15   34                                             
CONECT   14   13                                                            
CONECT   15   13   16   17   29                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22   27                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   20   28   29                                             
CONECT   28   27                                                            
CONECT   29   27   15   30   31                                             
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   13   35   36                                             
CONECT   35   34                                                            
CONECT   36   34   10   37   38                                             
CONECT   37   36                                                            
CONECT   38   36    8   39                                                  
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₄₄O₆

Average Mass

464.6430 Da

Monoisotopic Mass

464.31379 Da

IUPAC Name

(1'S,2S,2'S,3S,4'S,5R,7'S,8'R,9'S,11'R,12'S,13'S,16'S,18'S,19'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-3,11',16',19'-tetrol

Traditional Name

(1'S,2S,2'S,3S,4'S,5R,7'S,8'R,9'S,11'R,12'S,13'S,16'S,18'S,19'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-3,11',16',19'-tetrol

CAS Registry Number

Not Available

SMILES

[H][C@]12C[C@@]3([H])[C@]4([H])C[C@H](O)[C@@]5([H])C[C@@H](O)CC[C@]5(C)[C@@]4([H])[C@H](O)C[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(O2)OC[C@H](C)C[C@@H]1O

InChI Identifier

InChI=1S/C27H44O6/c1-13-7-22(31)27(32-12-13)14(2)23-21(33-27)10-17-16-9-19(29)18-8-15(28)5-6-25(18,3)24(16)20(30)11-26(17,23)4/h13-24,28-31H,5-12H2,1-4H3/t13-,14+,15+,16+,17+,18-,19+,20-,21+,22+,23+,24-,25+,26+,27+/m1/s1

InChI Key

LWFDEODDNLNQEZ-QWVOMTLKSA-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
Agave americana	Plant	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	1.19	ALOGPS
logP	1.87	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	13.22	ChemAxon
pKa (Strongest Basic)	-0.31	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	99.38 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	123.85 m³·mol⁻¹	ChemAxon
Polarizability	54.03 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for Agavegenin A (NP0084999)

MOL for NP0084999 (Agavegenin A)

3D MOL for NP0084999 (Agavegenin A)

3D SDF for NP0084999 (Agavegenin A)

3D-SDF for NP0084999 (Agavegenin A)

PDB for NP0084999 (Agavegenin A)

3D PDB for NP0084999 (Agavegenin A)

SMILES for NP0084999 (Agavegenin A)

INCHI for NP0084999 (Agavegenin A)

Structure for NP0084999 (Agavegenin A)

3D Structure for NP0084999 (Agavegenin A)