NP-MRD: Showing NP-Card for Integerrine (NP0051101)

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Record Information

Version

2.0

Created at

2022-04-27 22:31:57 UTC

Updated at

2022-04-27 22:31:58 UTC

NP-MRD ID

NP0051101

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Integerrine

Description

Integerrine belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Integerrine is found in Ceanothus integerrimus. Based on a literature review very few articles have been published on Integerrine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282200312D          

 44 48  0  0  1  0            999 V2000
    0.5975    1.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649    2.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4048    3.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1547    3.4957    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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M  END


  Mrv1652304282200312D          

 44 48  0  0  1  0            999 V2000
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    0.0949   -1.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4230   -0.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4134   -0.7820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1370   -1.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8420   -0.7497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556   -2.0030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4506   -2.4315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4692   -3.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7270   -2.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8792   -2.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5842   -1.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8978   -3.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0063    1.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2613    0.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7763   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2613   -0.7625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0459   -0.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0459    0.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    0.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4748    0.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4748   -0.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604   -0.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  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
  1 18  1  0  0  0  0
 17 19  1  1  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 16 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 12 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 36 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 39 44  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0051101

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@H](N(C)C)C(=O)N[C@H]1[C@H](OC2=CC=C(C=C2)\C=C/NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H39N5O4/c1-22(2)31(40(3)4)35(43)39-30-32(24-10-6-5-7-11-24)44-26-16-14-23(15-17-26)18-19-36-33(41)29(38-34(30)42)20-25-21-37-28-13-9-8-12-27(25)28/h5-19,21-22,29-32,37H,20H2,1-4H3,(H,36,41)(H,38,42)(H,39,43)/b19-18-/t29-,30-,31-,32+/m0/s1

> <INCHI_KEY>
BDHCXPWIDHVEQN-LKTJRWEVSA-N

> <FORMULA>
C35H39N5O4

> <MOLECULAR_WEIGHT>
593.728

> <EXACT_MASS>
593.300204756

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
63.2242245951172

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(dimethylamino)-N-[(3R,4S,7S,10Z)-7-[(1H-indol-3-yl)methyl]-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-methylbutanamide

> <ALOGPS_LOGP>
4.36

> <JCHEM_LOGP>
4.429245446666666

> <ALOGPS_LOGS>
-5.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.395051868439385

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.230377154727636

> <JCHEM_PKA_STRONGEST_BASIC>
8.031050746737977

> <JCHEM_POLAR_SURFACE_AREA>
115.56

> <JCHEM_REFRACTIVITY>
170.07049999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(dimethylamino)-N-[(3R,4S,7S,10Z)-7-(1H-indol-3-ylmethyl)-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-methylbutanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       1.115   2.840   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.308   4.194   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.064   5.544   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.622   5.714   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.368   4.372   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.664   3.007   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.022   6.525   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.618   6.677   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       7.015   5.864   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       7.808   4.451   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.294   4.854   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       7.839   2.853   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       7.179   1.445   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       5.980   0.458   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.673  -0.917   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.470   0.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.932   0.392   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.643   1.308   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.319  -1.021   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.237  -2.258   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.624  -3.671   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.094  -3.847   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.177  -2.610   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.790  -1.197   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       4.505  -1.460   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       5.856  -2.199   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.172  -1.400   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.890  -3.739   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       4.574  -4.539   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       4.609  -6.078   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.224  -3.799   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.241  -4.479   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.557  -3.679   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.276  -6.018   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.345   2.533   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.821   1.069   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.916  -0.177   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0       9.821  -1.423   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      11.286  -0.947   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.286   0.593   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.619   1.363   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.953   0.593   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.953  -0.947   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.619  -1.717   0.000  0.00  0.00           C+0
CONECT    1    2    6   18                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   35                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   25                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17    1                                                       
CONECT   19   17   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   16   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   32                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   28   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   12   36                                                       
CONECT   36   35   37   40                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   36   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   39                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₃₉N₅O₄

Average Mass

593.7280 Da

Monoisotopic Mass

593.30020 Da

IUPAC Name

(2S)-2-(dimethylamino)-N-[(3R,4S,7S,10Z)-7-[(1H-indol-3-yl)methyl]-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-methylbutanamide

Traditional Name

(2S)-2-(dimethylamino)-N-[(3R,4S,7S,10Z)-7-(1H-indol-3-ylmethyl)-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-methylbutanamide

CAS Registry Number

Not Available

SMILES

CC(C)[C@H](N(C)C)C(=O)N[C@H]1[C@H](OC2=CC=C(C=C2)\C=C/NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC1=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C35H39N5O4/c1-22(2)31(40(3)4)35(43)39-30-32(24-10-6-5-7-11-24)44-26-16-14-23(15-17-26)18-19-36-33(41)29(38-34(30)42)20-25-21-37-28-13-9-8-12-27(25)28/h5-19,21-22,29-32,37H,20H2,1-4H3,(H,36,41)(H,38,42)(H,39,43)/b19-18-/t29-,30-,31-,32+/m0/s1

InChI Key

BDHCXPWIDHVEQN-LKTJRWEVSA-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
Ceanothus integerrimus	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Valine or derivatives
Macrolactam
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
3-alkylindole
Indole
Indole or derivatives
Alkyl aryl ether
Monocyclic benzene moiety
Fatty amide
N-acyl-amine
Substituted pyrrole
Fatty acyl
Benzenoid
Pyrrole
Heteroaromatic compound
Secondary carboxylic acid amide
Amino acid or derivatives
Tertiary aliphatic amine
Lactam
Tertiary amine
Carboxamide group
Organoheterocyclic compound
Azacycle
Oxacycle
Ether
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Amine
Hydrocarbon derivative
Organopnictogen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

cyclic peptide (CHEBI:5936 )

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	4.36	ALOGPS
logP	4.43	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	11.23	ChemAxon
pKa (Strongest Basic)	8.03	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	115.56 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	170.07 m³·mol⁻¹	ChemAxon
Polarizability	63.22 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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

C00002002

Chemspider ID

4444911

KEGG Compound ID

C10007

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5281590

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Integerrine (NP0051101)

MOL for NP0051101 (Integerrine)

3D MOL for NP0051101 (Integerrine)

3D SDF for NP0051101 (Integerrine)

3D-SDF for NP0051101 (Integerrine)

PDB for NP0051101 (Integerrine)

3D PDB for NP0051101 (Integerrine)

SMILES for NP0051101 (Integerrine)

INCHI for NP0051101 (Integerrine)

Structure for NP0051101 (Integerrine)

3D Structure for NP0051101 (Integerrine)