NP-MRD: Showing NP-Card for 11-benzyl-3,12-dihydroxy-5-isopropyl-10-methyl-2,8-bis(2-methylpropyl)-1,7-dioxa-4,10,13-triazacyclohexadeca-3,12-diene-6,9,16-trione (NP0324020)

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Record Information

Version

2.0

Created at

2022-09-12 03:49:34 UTC

Updated at

2022-09-12 03:49:34 UTC

NP-MRD ID

NP0324020

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11-benzyl-3,12-dihydroxy-5-isopropyl-10-methyl-2,8-bis(2-methylpropyl)-1,7-dioxa-4,10,13-triazacyclohexadeca-3,12-diene-6,9,16-trione

Description

11-Benzyl-3,12-dihydroxy-10-methyl-2,8-bis(2-methylpropyl)-5-(propan-2-yl)-1,7-dioxa-4,10,13-triazacyclohexadeca-3,12-diene-6,9,16-trione 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. 11-benzyl-3,12-dihydroxy-5-isopropyl-10-methyl-2,8-bis(2-methylpropyl)-1,7-dioxa-4,10,13-triazacyclohexadeca-3,12-diene-6,9,16-trione is found in Hapsidospora irregularis. Based on a literature review very few articles have been published on 11-benzyl-3,12-dihydroxy-10-methyl-2,8-bis(2-methylpropyl)-5-(propan-2-yl)-1,7-dioxa-4,10,13-triazacyclohexadeca-3,12-diene-6,9,16-trione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122205492D          

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M  END

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M  END


  Mrv1652309122205492D          

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    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9513   -2.4037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13  9  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  4  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 29 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
  5 39  1  0  0  0  0
 39 40  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0324020

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC1OC(=O)CCN=C(O)C(CC2=CC=CC=C2)N(C)C(=O)C(CC(C)C)OC(=O)C(N=C1O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H45N3O7/c1-18(2)15-23-28(36)32-26(20(5)6)30(38)40-24(16-19(3)4)29(37)33(7)22(17-21-11-9-8-10-12-21)27(35)31-14-13-25(34)39-23/h8-12,18-20,22-24,26H,13-17H2,1-7H3,(H,31,35)(H,32,36)

> <INCHI_KEY>
WZUMIQLQFAWCKV-UHFFFAOYSA-N

> <FORMULA>
C30H45N3O7

> <MOLECULAR_WEIGHT>
559.704

> <EXACT_MASS>
559.325750801

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
60.9826521954835

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-benzyl-3,12-dihydroxy-10-methyl-2,8-bis(2-methylpropyl)-5-(propan-2-yl)-1,7-dioxa-4,10,13-triazacyclohexadeca-3,12-diene-6,9,16-trione

> <JCHEM_LOGP>
2.32015515133894

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
1.2157641917043795

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.223572070619537

> <JCHEM_PKA_STRONGEST_BASIC>
14.999987677968084

> <JCHEM_POLAR_SURFACE_AREA>
138.09

> <JCHEM_REFRACTIVITY>
149.6948

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
11-benzyl-3,12-dihydroxy-5-isopropyl-10-methyl-2,8-bis(2-methylpropyl)-1,7-dioxa-4,10,13-triazacyclohexadeca-3,12-diene-6,9,16-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       8.002   3.080   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.336   5.390   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337   3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003   5.390   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      10.669   1.540   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      12.003   0.770   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      13.337   1.540   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      13.337  -1.540   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      14.670  -3.850   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      12.003  -3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       9.336  -3.850   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.376  -4.487   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       6.668  -0.770   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   39                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    9   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   16   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   37                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   31                                                       
CONECT   37   29   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37    5   40                                                  
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₅N₃O₇

Average Mass

559.7040 Da

Monoisotopic Mass

559.32575 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)CC1OC(=O)CCN=C(O)C(CC2=CC=CC=C2)N(C)C(=O)C(CC(C)C)OC(=O)C(N=C1O)C(C)C

InChI Identifier

InChI=1S/C30H45N3O7/c1-18(2)15-23-28(36)32-26(20(5)6)30(38)40-24(16-19(3)4)29(37)33(7)22(17-21-11-9-8-10-12-21)27(35)31-14-13-25(34)39-23/h8-12,18-20,22-24,26H,13-17H2,1-7H3,(H,31,35)(H,32,36)

InChI Key

WZUMIQLQFAWCKV-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
Hapsidospora irregularis	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
Macrolide lactam
Macrolide
Macrolactam
Alpha-amino acid ester
Alpha-amino acid or derivatives
Benzenoid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Secondary carboxylic acid amide
Lactone
Lactam
Carboxylic acid ester
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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
logP	2.32	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

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

162991220

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 11-benzyl-3,12-dihydroxy-5-isopropyl-10-methyl-2,8-bis(2-methylpropyl)-1,7-dioxa-4,10,13-triazacyclohexadeca-3,12-diene-6,9,16-trione (NP0324020)

MOL for NP0324020 (11-benzyl-3,12-dihydroxy-5-isopropyl-10-methyl-2,8-bis(2-methylpropyl)-1,7-dioxa-4,10,13-triazacyclohexadeca-3,12-diene-6,9,16-trione)

3D MOL for NP0324020 (11-benzyl-3,12-dihydroxy-5-isopropyl-10-methyl-2,8-bis(2-methylpropyl)-1,7-dioxa-4,10,13-triazacyclohexadeca-3,12-diene-6,9,16-trione)

3D SDF for NP0324020 (11-benzyl-3,12-dihydroxy-5-isopropyl-10-methyl-2,8-bis(2-methylpropyl)-1,7-dioxa-4,10,13-triazacyclohexadeca-3,12-diene-6,9,16-trione)

3D-SDF for NP0324020 (11-benzyl-3,12-dihydroxy-5-isopropyl-10-methyl-2,8-bis(2-methylpropyl)-1,7-dioxa-4,10,13-triazacyclohexadeca-3,12-diene-6,9,16-trione)

PDB for NP0324020 (11-benzyl-3,12-dihydroxy-5-isopropyl-10-methyl-2,8-bis(2-methylpropyl)-1,7-dioxa-4,10,13-triazacyclohexadeca-3,12-diene-6,9,16-trione)

3D PDB for NP0324020 (11-benzyl-3,12-dihydroxy-5-isopropyl-10-methyl-2,8-bis(2-methylpropyl)-1,7-dioxa-4,10,13-triazacyclohexadeca-3,12-diene-6,9,16-trione)

SMILES for NP0324020 (11-benzyl-3,12-dihydroxy-5-isopropyl-10-methyl-2,8-bis(2-methylpropyl)-1,7-dioxa-4,10,13-triazacyclohexadeca-3,12-diene-6,9,16-trione)

INCHI for NP0324020 (11-benzyl-3,12-dihydroxy-5-isopropyl-10-methyl-2,8-bis(2-methylpropyl)-1,7-dioxa-4,10,13-triazacyclohexadeca-3,12-diene-6,9,16-trione)

Structure for NP0324020 (11-benzyl-3,12-dihydroxy-5-isopropyl-10-methyl-2,8-bis(2-methylpropyl)-1,7-dioxa-4,10,13-triazacyclohexadeca-3,12-diene-6,9,16-trione)

3D Structure for NP0324020 (11-benzyl-3,12-dihydroxy-5-isopropyl-10-methyl-2,8-bis(2-methylpropyl)-1,7-dioxa-4,10,13-triazacyclohexadeca-3,12-diene-6,9,16-trione)