NP-MRD: Showing NP-Card for 5,8,11,14,17-pentahydroxy-12-isopropyl-3,6-dimethyl-9-(2-methylpropyl)-19-(sec-butyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one (NP0253014)

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Record Information

Version

2.0

Created at

2022-09-07 16:44:47 UTC

Updated at

2022-09-07 16:44:47 UTC

NP-MRD ID

NP0253014

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,8,11,14,17-pentahydroxy-12-isopropyl-3,6-dimethyl-9-(2-methylpropyl)-19-(sec-butyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one

Description

19-(Butan-2-yl)-5,8,11,14,17-pentahydroxy-3,6-dimethyl-9-(2-methylpropyl)-12-(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. 5,8,11,14,17-pentahydroxy-12-isopropyl-3,6-dimethyl-9-(2-methylpropyl)-19-(sec-butyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one is found in Beauveria felina. Based on a literature review very few articles have been published on 19-(butan-2-yl)-5,8,11,14,17-pentahydroxy-3,6-dimethyl-9-(2-methylpropyl)-12-(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072218442D          

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M  END

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M  END


  Mrv1652309072218442D          

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    2.7485   -4.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701   -4.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2731   -4.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5313   -2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0067   -1.4188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7097   -2.0186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634   -1.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5418   -1.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8388   -0.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6604   -0.6700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4925    0.1534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9679    0.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7895    0.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6216    1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    1.6510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0970    2.2507    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  4  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  4  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  4  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  4  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  4  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
  5 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0253014

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1CC(O)=NCC(O)=NC(C(C)C)C(O)=NC(CC(C)C)C(O)=NC(C)C(O)=NC(C)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C26H45N5O7/c1-9-15(6)19-11-20(32)27-12-21(33)31-22(14(4)5)25(36)30-18(10-13(2)3)24(35)28-16(7)23(34)29-17(8)26(37)38-19/h13-19,22H,9-12H2,1-8H3,(H,27,32)(H,28,35)(H,29,34)(H,30,36)(H,31,33)

> <INCHI_KEY>
DTTRSLGOOVOLNB-UHFFFAOYSA-N

> <FORMULA>
C26H45N5O7

> <MOLECULAR_WEIGHT>
539.674

> <EXACT_MASS>
539.331898809

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
56.93826219713203

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
19-(butan-2-yl)-5,8,11,14,17-pentahydroxy-3,6-dimethyl-9-(2-methylpropyl)-12-(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one

> <JCHEM_LOGP>
4.211942338737234

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.859386829024185

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3463687002351987

> <JCHEM_PKA_STRONGEST_BASIC>
2.3619605926707017

> <JCHEM_POLAR_SURFACE_AREA>
189.24999999999997

> <JCHEM_REFRACTIVITY>
140.8393

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5,8,11,14,17-pentahydroxy-12-isopropyl-3,6-dimethyl-9-(2-methylpropyl)-19-(sec-butyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       5.743   8.194   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.195   6.722   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.146   5.594   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.645   5.939   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.598   4.122   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.831   5.045   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.089   4.158   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.547   4.654   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       7.634   2.686   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       8.274   1.128   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.387  -0.131   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.853   0.008   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       8.033  -1.529   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       7.146  -2.788   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.680  -2.927   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.326  -4.325   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.567  -1.668   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.792  -4.185   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.952  -5.199   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0       6.905  -5.444   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       5.371  -5.305   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.484  -6.564   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.130  -7.961   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.664  -8.100   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.243  -9.220   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.725  -3.907   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.612  -2.648   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0       3.191  -3.768   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       2.545  -2.370   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.011  -2.231   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.432  -1.112   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.966  -1.251   0.000  0.00  0.00           O+0
HETATM   33  N   UNK     0       2.786   0.286   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       3.673   1.545   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.207   1.406   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.027   2.943   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.493   3.082   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       3.914   4.201   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   38                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   14   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   21   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36    5                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₄₅N₅O₇

Average Mass

539.6740 Da

Monoisotopic Mass

539.33190 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCC(C)C1CC(O)=NCC(O)=NC(C(C)C)C(O)=NC(CC(C)C)C(O)=NC(C)C(O)=NC(C)C(=O)O1

InChI Identifier

InChI=1S/C26H45N5O7/c1-9-15(6)19-11-20(32)27-12-21(33)31-22(14(4)5)25(36)30-18(10-13(2)3)24(35)28-16(7)23(34)29-17(8)26(37)38-19/h13-19,22H,9-12H2,1-8H3,(H,27,32)(H,28,35)(H,29,34)(H,30,36)(H,31,33)

InChI Key

DTTRSLGOOVOLNB-UHFFFAOYSA-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
Beauveria felina	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Alpha-amino acid ester
Macrolactam
Macrolide
Alpha-amino acid or derivatives
Cyclic carboximidic acid
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Oxacycle
Azacycle
Monocarboxylic acid or derivatives
Polyol
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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

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

162877856

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5,8,11,14,17-pentahydroxy-12-isopropyl-3,6-dimethyl-9-(2-methylpropyl)-19-(sec-butyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one (NP0253014)

MOL for NP0253014 (5,8,11,14,17-pentahydroxy-12-isopropyl-3,6-dimethyl-9-(2-methylpropyl)-19-(sec-butyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one)

3D MOL for NP0253014 (5,8,11,14,17-pentahydroxy-12-isopropyl-3,6-dimethyl-9-(2-methylpropyl)-19-(sec-butyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one)

3D SDF for NP0253014 (5,8,11,14,17-pentahydroxy-12-isopropyl-3,6-dimethyl-9-(2-methylpropyl)-19-(sec-butyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one)

3D-SDF for NP0253014 (5,8,11,14,17-pentahydroxy-12-isopropyl-3,6-dimethyl-9-(2-methylpropyl)-19-(sec-butyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one)

PDB for NP0253014 (5,8,11,14,17-pentahydroxy-12-isopropyl-3,6-dimethyl-9-(2-methylpropyl)-19-(sec-butyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one)

3D PDB for NP0253014 (5,8,11,14,17-pentahydroxy-12-isopropyl-3,6-dimethyl-9-(2-methylpropyl)-19-(sec-butyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one)

SMILES for NP0253014 (5,8,11,14,17-pentahydroxy-12-isopropyl-3,6-dimethyl-9-(2-methylpropyl)-19-(sec-butyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one)

INCHI for NP0253014 (5,8,11,14,17-pentahydroxy-12-isopropyl-3,6-dimethyl-9-(2-methylpropyl)-19-(sec-butyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one)

Structure for NP0253014 (5,8,11,14,17-pentahydroxy-12-isopropyl-3,6-dimethyl-9-(2-methylpropyl)-19-(sec-butyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one)

3D Structure for NP0253014 (5,8,11,14,17-pentahydroxy-12-isopropyl-3,6-dimethyl-9-(2-methylpropyl)-19-(sec-butyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one)