NP-MRD: Showing NP-Card for avermectin a1b (NP0273202)

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Record Information

Version

2.0

Created at

2022-09-08 20:09:50 UTC

Updated at

2022-09-08 20:09:50 UTC

NP-MRD ID

NP0273202

Secondary Accession Numbers

None

Natural Product Identification

Common Name

avermectin a1b

Description

Avermectin a1b belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. Thus, avermectin A1B is considered to be a macrolide. Avermectin a1b is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. avermectin a1b is found in Streptomyces avermitilis. Based on a literature review very few articles have been published on Avermectin a1b.

Structure

MOL 3D MOL SDF PDB SMILES InChI

  Mrv1652309082222092D          

 62 68  0  0  1  0            999 V2000
   -2.8099   10.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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 62134  1  0
M  END

  Mrv1652309082222092D          

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M  END
> <DATABASE_ID>
NP0273202

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@H](C[C@@H]2OC)O[C@H]2[C@@H](C)\C=C\C=C3/CO[C@@H]4[C@H](OC)C(C)=C[C@@H](C(=O)O[C@H]5C[C@@H](C\C=C2/C)O[C@@]2(C5)O[C@H](C(C)C)[C@@H](C)C=C2)[C@]34O)O[C@@H](C)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C48H72O14/c1-25(2)41-28(5)17-18-47(62-41)23-34-20-33(61-47)16-15-27(4)42(59-39-22-37(53-10)44(31(8)57-39)60-38-21-36(52-9)40(49)30(7)56-38)26(3)13-12-14-32-24-55-45-43(54-11)29(6)19-35(46(50)58-34)48(32,45)51/h12-15,17-19,25-26,28,30-31,33-45,49,51H,16,20-24H2,1-11H3/b13-12+,27-15+,32-14+/t26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40-,41+,42-,43+,44-,45+,47+,48+/m0/s1

> <INCHI_KEY>
MNRHCELBXZARFX-OVBDMLLUSA-N

> <FORMULA>
C48H72O14

> <MOLECULAR_WEIGHT>
873.09

> <EXACT_MASS>
872.492206998

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
95.23476770610876

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'R,2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-24'-hydroxy-12'-{[(2R,4S,5S,6S)-5-{[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-21'-methoxy-5,11',13',22'-tetramethyl-6-(propan-2-yl)-5,6-dihydro-3',7',19'-trioxaspiro[pyran-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-2'-one

> <JCHEM_LOGP>
6.046990763666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.31016059073654

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.508513908799916

> <JCHEM_PKA_STRONGEST_BASIC>
-3.443775544412641

> <JCHEM_POLAR_SURFACE_AREA>
159.06

> <JCHEM_REFRACTIVITY>
231.33000000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-24'-hydroxy-12'-{[(2R,4S,5S,6S)-5-{[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-6-isopropyl-21'-methoxy-5,11',13',22'-tetramethyl-5,6-dihydro-3',7',19'-trioxaspiro[pyran-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-2'-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.245  19.190   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.024  17.666   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.593  17.096   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.372  15.572   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.942  15.001   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.720  13.477   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.290  12.907   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.919  13.860   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.698  15.384   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.350  13.290   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.571  11.766   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.001  11.196   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.223   9.672   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.653   9.101   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.862  10.055   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.874   7.577   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.305   7.007   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.526   5.483   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.317   4.529   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.538   3.005   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.969   2.435   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.178   3.388   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.387   4.342   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.818   3.772   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.039   2.248   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.469   1.677   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.830   1.294   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.051  -0.230   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.842  -1.184   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.481  -0.801   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.399   1.864   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       8.957   4.912   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.329   2.051   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.899   2.622   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.677   4.146   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.689   1.668   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.750   0.129   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.448  -0.693   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.509  -2.231   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.085   0.024   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.217  -0.798   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.580  -0.081   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.024   1.563   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.160   2.547   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -0.590   3.978   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.038   3.763   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.247   4.716   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.026   6.240   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.235   7.194   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.014   8.718   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.583   9.288   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.259   2.239   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       1.352   0.701   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       1.362  10.812   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -0.069  11.383   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -1.278  10.429   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -2.708  10.999   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -0.733  15.955   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -0.954  17.479   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       0.255  18.432   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -2.384  18.049   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -2.606  19.573   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   61                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   58                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   55                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   54                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   50                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   32                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   33                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   31   32                                             
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   31                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   27   22                                                       
CONECT   32   22   18                                                       
CONECT   33   20   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   52                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   40   44   52                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   52                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   13   51                                                  
CONECT   51   50                                                            
CONECT   52   46   36   43   53                                             
CONECT   53   52                                                            
CONECT   54   11   55                                                       
CONECT   55   54    7   56                                                  
CONECT   56   55   57                                                       
CONECT   57   56                                                            
CONECT   58    5   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59    3   62                                                  
CONECT   62   61                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  136    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₈H₇₂O₁₄

Average Mass

873.0900 Da

Monoisotopic Mass

872.49221 Da

IUPAC Name

(1'R,2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-24'-hydroxy-12'-{[(2R,4S,5S,6S)-5-{[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-21'-methoxy-5,11',13',22'-tetramethyl-6-(propan-2-yl)-5,6-dihydro-3',7',19'-trioxaspiro[pyran-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-2'-one

Traditional Name

(1'R,2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-24'-hydroxy-12'-{[(2R,4S,5S,6S)-5-{[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-6-isopropyl-21'-methoxy-5,11',13',22'-tetramethyl-5,6-dihydro-3',7',19'-trioxaspiro[pyran-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-2'-one

CAS Registry Number

Not Available

SMILES

CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@H](C[C@@H]2OC)O[C@H]2[C@@H](C)\C=C\C=C3/CO[C@@H]4[C@H](OC)C(C)=C[C@@H](C(=O)O[C@H]5C[C@@H](C\C=C2/C)O[C@@]2(C5)O[C@H](C(C)C)[C@@H](C)C=C2)[C@]34O)O[C@@H](C)[C@@H]1O

InChI Identifier

InChI=1S/C48H72O14/c1-25(2)41-28(5)17-18-47(62-41)23-34-20-33(61-47)16-15-27(4)42(59-39-22-37(53-10)44(31(8)57-39)60-38-21-36(52-9)40(49)30(7)56-38)26(3)13-12-14-32-24-55-45-43(54-11)29(6)19-35(46(50)58-34)48(32,45)51/h12-15,17-19,25-26,28,30-31,33-45,49,51H,16,20-24H2,1-11H3/b13-12+,27-15+,32-14+/t26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40-,41+,42-,43+,44-,45+,47+,48+/m0/s1

InChI Key

MNRHCELBXZARFX-OVBDMLLUSA-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

Species Name	Source	Reference
Streptomyces avermitilis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Disaccharide
Glycosyl compound
O-glycosyl compound
Ketal
Oxane
Pyran
Tetrahydrofuran
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Lactone
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organic oxygen compound
Alcohol
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

glycoside (CHEBI:29525 )
Macrolides and lactone polyketides (C11968 )
Macrolides and lactone polyketides (LMPK04000021 )

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	6.05	ChemAxon
pKa (Strongest Acidic)	12.51	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	159.06 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	231.33 m³·mol⁻¹	ChemAxon
Polarizability	95.23 Å³	ChemAxon
Number of Rings	7	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

8116543

KEGG Compound ID

C11968

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9940924

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for avermectin a1b (NP0273202)

MOL for NP0273202 (avermectin a1b)

3D MOL for NP0273202 (avermectin a1b)

3D SDF for NP0273202 (avermectin a1b)

3D-SDF for NP0273202 (avermectin a1b)

PDB for NP0273202 (avermectin a1b)

3D PDB for NP0273202 (avermectin a1b)

SMILES for NP0273202 (avermectin a1b)

INCHI for NP0273202 (avermectin a1b)

Structure for NP0273202 (avermectin a1b)

3D Structure for NP0273202 (avermectin a1b)