NP-MRD: Showing NP-Card for Annosquamosin A (NP0084720)

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Record Information

Version

2.0

Created at

2022-04-29 05:23:41 UTC

Updated at

2022-04-29 05:23:41 UTC

NP-MRD ID

NP0084720

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Annosquamosin A

Description

Annosquamosin A is found in Annona squamosa . Based on a literature review very few articles have been published on Cyclo[L-Ala-L-Ile-L-Val-Gly-L-Tyr-L-Pro-4-(methylsulfinyl)-L-Abu-L-Thr-].

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292207232D          

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M  END

     RDKit          3D

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 56118  1  0
M  END


  Mrv1652304292207232D          

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 61 62  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0084720

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@]([H])(NC(=O)[C@H](C)NC(=O)[C@@]([H])(NC(=O)[C@H](CCS(C)=O)NC2=O)[C@@H](C)O)[C@@H](C)CC)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C39H60N8O11S/c1-8-21(4)31-37(55)44-30(20(2)3)36(54)40-19-29(50)42-27(18-24-11-13-25(49)14-12-24)39(57)47-16-9-10-28(47)35(53)43-26(15-17-59(7)58)34(52)46-32(23(6)48)38(56)41-22(5)33(51)45-31/h11-14,20-23,26-28,30-32,48-49H,8-10,15-19H2,1-7H3,(H,40,54)(H,41,56)(H,42,50)(H,43,53)(H,44,55)(H,45,51)(H,46,52)/t21-,22-,23+,26-,27-,28-,30-,31-,32-,59?/m0/s1

> <INCHI_KEY>
SDEJQSNUZMBZBP-ZGBWJFGESA-N

> <FORMULA>
C39H60N8O11S

> <MOLECULAR_WEIGHT>
849.01

> <EXACT_MASS>
848.410225958

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
87.060838418264

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9S,12S,15S,21S,26aS)-12-[(2S)-butan-2-yl]-6-[(1R)-1-hydroxyethyl]-21-[(4-hydroxyphenyl)methyl]-3-(2-methanesulfinylethyl)-9-methyl-15-(propan-2-yl)-hexacosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
-3.3703150203333334

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.366048995767713

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.497211571366762

> <JCHEM_PKA_STRONGEST_BASIC>
-5.958331588837489

> <JCHEM_POLAR_SURFACE_AREA>
281.5399999999999

> <JCHEM_REFRACTIVITY>
215.5744000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,12S,15S,21S,26aS)-12-[(2S)-butan-2-yl]-6-[(1R)-1-hydroxyethyl]-21-[(4-hydroxyphenyl)methyl]-15-isopropyl-3-(2-methanesulfinylethyl)-9-methyl-octadecahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone

> <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  O   UNK     0       1.537   4.047   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.766   3.119   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.577   1.591   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.052   1.378   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.105   2.593   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.420   2.380   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.999   0.952   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.524   0.740   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.471   1.954   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -5.996   1.741   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.893   3.381   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.367   3.594   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.072  -0.219   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       1.420  -1.264   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       0.492  -2.493   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.963  -1.990   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.935  -0.450   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.538  -0.001   0.000  0.00  0.00           C+0
HETATM   19  H   UNK     0       2.021  -2.682   0.000  0.00  0.00           H+0
HETATM   20  C   UNK     0       1.093  -3.911   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       2.621  -4.100   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       2.834  -5.625   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.620  -6.572   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.832  -8.097   0.000  0.00  0.00           C+0
HETATM   25  S   UNK     0       0.618  -9.044   0.000  0.00  0.00           S+0
HETATM   26  C   UNK     0      -0.809  -8.466   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.831 -10.569   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.261  -6.203   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       5.476  -5.256   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       6.705  -6.184   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.516  -7.713   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       7.745  -8.641   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.097  -8.313   0.000  0.00  0.00           C+0
HETATM   34  H   UNK     0       7.934  -7.112   0.000  0.00  0.00           H+0
HETATM   35  C   UNK     0       8.123  -5.584   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       8.312  -4.056   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       9.837  -3.843   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.784  -5.057   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.416  -2.416   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0       9.469  -1.201   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      10.397   0.028   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.925  -0.161   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.525  -1.580   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.853   1.068   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      14.381   0.878   0.000  0.00  0.00           C+0
HETATM   46  H   UNK     0      11.325   1.257   0.000  0.00  0.00           H+0
HETATM   47  C   UNK     0       9.796   1.446   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0       8.268   1.635   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0       8.055   3.160   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.270   4.107   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       9.057   5.633   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      10.697   3.529   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      10.724   2.675   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      11.941  -2.203   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       9.352  -6.512   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       4.474  -7.729   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       0.165  -5.140   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -1.043   0.220   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       4.184   3.720   0.000  0.00  0.00           C+0
HETATM   60  N   UNK     0       5.413   2.792   0.000  0.00  0.00           N+0
HETATM   61  C   UNK     0       6.628   3.739   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       6.415   5.264   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   59                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   13                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11    6                                                       
CONECT   13    4   14   58                                                  
CONECT   14   13   15   18                                                  
CONECT   15   14   16   19   20                                             
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   14                                                       
CONECT   19   15                                                            
CONECT   20   15   21   57                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   22   29   56                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   34   35                                             
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   30                                                            
CONECT   35   30   36   55                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   54                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   46   47                                             
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44                                                            
CONECT   46   41                                                            
CONECT   47   41   48   53                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   61                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   47                                                            
CONECT   54   39                                                            
CONECT   55   35                                                            
CONECT   56   28                                                            
CONECT   57   20                                                            
CONECT   58   13                                                            
CONECT   59    2   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   49   62                                                  
CONECT   62   61                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  128    0
END

View in JSmol

Synonyms

Value	Source
Cyclo[L-ala-L-ile-L-val-gly-L-tyr-L-pro-4-(methylsulphinyl)-L-abu-L-THR-]	Generator

Chemical Formula

C₃₉H₆₀N₈O₁₁S

Average Mass

849.0100 Da

Monoisotopic Mass

848.41023 Da

IUPAC Name

(3S,6S,9S,12S,15S,21S,26aS)-12-[(2S)-butan-2-yl]-6-[(1R)-1-hydroxyethyl]-21-[(4-hydroxyphenyl)methyl]-3-(2-methanesulfinylethyl)-9-methyl-15-(propan-2-yl)-hexacosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone

Traditional Name

(3S,6S,9S,12S,15S,21S,26aS)-12-[(2S)-butan-2-yl]-6-[(1R)-1-hydroxyethyl]-21-[(4-hydroxyphenyl)methyl]-15-isopropyl-3-(2-methanesulfinylethyl)-9-methyl-octadecahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone

CAS Registry Number

Not Available

SMILES

[H][C@@]12CCCN1C(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@]([H])(NC(=O)[C@H](C)NC(=O)[C@@]([H])(NC(=O)[C@H](CCS(C)=O)NC2=O)[C@@H](C)O)[C@@H](C)CC)C(C)C

InChI Identifier

InChI=1S/C39H60N8O11S/c1-8-21(4)31-37(55)44-30(20(2)3)36(54)40-19-29(50)42-27(18-24-11-13-25(49)14-12-24)39(57)47-16-9-10-28(47)35(53)43-26(15-17-59(7)58)34(52)46-32(23(6)48)38(56)41-22(5)33(51)45-31/h11-14,20-23,26-28,30-32,48-49H,8-10,15-19H2,1-7H3,(H,40,54)(H,41,56)(H,42,50)(H,43,53)(H,44,55)(H,45,51)(H,46,52)/t21-,22-,23+,26-,27-,28-,30-,31-,32-,59?/m0/s1

InChI Key

SDEJQSNUZMBZBP-ZGBWJFGESA-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
Annona squamosa	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	0.63	ALOGPS
logP	-3.4	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	281.54 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	215.57 m³·mol⁻¹	ChemAxon
Polarizability	87.06 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00054284

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

15427686

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Annosquamosin A (NP0084720)

MOL for NP0084720 (Annosquamosin A)

3D MOL for NP0084720 (Annosquamosin A)

3D SDF for NP0084720 (Annosquamosin A)

3D-SDF for NP0084720 (Annosquamosin A)

PDB for NP0084720 (Annosquamosin A)

3D PDB for NP0084720 (Annosquamosin A)

SMILES for NP0084720 (Annosquamosin A)

INCHI for NP0084720 (Annosquamosin A)

Structure for NP0084720 (Annosquamosin A)

3D Structure for NP0084720 (Annosquamosin A)