NP-MRD: Showing NP-Card for FR 235222 (NP0061001)

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Record Information

Version

2.0

Created at

2022-04-28 05:56:30 UTC

Updated at

2022-04-28 05:56:30 UTC

NP-MRD ID

NP0061001

Secondary Accession Numbers

None

Natural Product Identification

Common Name

FR 235222

Description

FR-235222 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. FR 235222 is found in Acremonium sp. No.27082. Based on a literature review very few articles have been published on FR-235222.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282207562D          

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M  END

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M  END


  Mrv1652304282207562D          

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   -5.0599    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8136    1.3725    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7274    2.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5281    0.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3493    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0638    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0638    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7783    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4927    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4927    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7783    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9832    5.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0120    5.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6541    5.5534    0.0000 C   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  2  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  2  0  0  0  0
  7  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  2  0  0  0  0
 14 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 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
 24 26  1  1  0  0  0
 10 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  9 29  1  0  0  0  0
 28 30  1  6  0  0  0
  6 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
  2 38  1  6  0  0  0
 38 39  1  0  0  0  0
  2 40  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0061001

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@]1(C)NC(=O)[C@H](CCCCCC(=O)[C@@H](C)O)NC(=O)[C@H]2C[C@H](C)CN2C(=O)[C@H](CC2=CC=CC=C2)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H44N4O6/c1-5-30(4)29(40)32-23(17-21-12-8-6-9-13-21)28(39)34-18-19(2)16-24(34)27(38)31-22(26(37)33-30)14-10-7-11-15-25(36)20(3)35/h6,8-9,12-13,19-20,22-24,35H,5,7,10-11,14-18H2,1-4H3,(H,31,38)(H,32,40)(H,33,37)/t19-,20+,22-,23-,24+,30-/m0/s1

> <INCHI_KEY>
NJEYLEUCEPGDMG-PBYHWFFKSA-N

> <FORMULA>
C30H44N4O6

> <MOLECULAR_WEIGHT>
556.704

> <EXACT_MASS>
556.326085153

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
60.9355631233136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9S,13S,14aR)-9-benzyl-6-ethyl-3-[(7R)-7-hydroxy-6-oxooctyl]-6,13-dimethyl-tetradecahydropyrrolo[1,2-a]1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrone

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
2.1648740723333324

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.355528554109986

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.775375812428651

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9541813922426186

> <JCHEM_POLAR_SURFACE_AREA>
144.91

> <JCHEM_REFRACTIVITY>
149.54719999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,13S,14aR)-9-benzyl-6-ethyl-3-[(7R)-7-hydroxy-6-oxooctyl]-6,13-dimethyl-octahydro-2H-pyrrolo[1,2-a]1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrone

> <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  N   UNK     0      -6.105   7.494   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -6.875   8.827   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.415   8.827   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -9.185  10.161   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      -9.185   7.494   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0     -10.518   6.724   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.518   5.184   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0     -11.852   4.414   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      -9.185   4.414   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -8.415   3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.875   3.080   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -6.105   1.746   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      -6.105   4.414   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -4.771   5.184   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.771   6.724   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.437   7.494   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.437   4.414   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.104   5.184   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.770   4.414   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.564   5.184   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.897   4.414   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.231   5.184   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.231   6.724   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.565   4.414   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.898   5.184   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.565   2.874   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -9.445   1.936   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -10.852   2.562   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -10.691   4.093   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -12.186   1.792   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -11.852   7.494   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -13.186   6.724   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -13.186   5.184   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -14.519   4.414   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -15.853   5.184   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -15.853   6.724   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -14.519   7.494   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.569   9.643   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.622  11.182   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.821  10.366   0.000  0.00  0.00           C+0
CONECT    1    2   15                                                       
CONECT    2    1    3   38   40                                             
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   31                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   29                                                  
CONECT   10    9   11   27                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14    1   16                                                  
CONECT   16   15                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   10   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28    9                                                       
CONECT   30   28                                                            
CONECT   31    6   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   32                                                       
CONECT   38    2   39                                                       
CONECT   39   38                                                            
CONECT   40    2                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₄N₄O₆

Average Mass

556.7040 Da

Monoisotopic Mass

556.32609 Da

IUPAC Name

(3S,6S,9S,13S,14aR)-9-benzyl-6-ethyl-3-[(7R)-7-hydroxy-6-oxooctyl]-6,13-dimethyl-tetradecahydropyrrolo[1,2-a]1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrone

Traditional Name

(3S,6S,9S,13S,14aR)-9-benzyl-6-ethyl-3-[(7R)-7-hydroxy-6-oxooctyl]-6,13-dimethyl-octahydro-2H-pyrrolo[1,2-a]1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrone

CAS Registry Number

Not Available

SMILES

CC[C@]1(C)NC(=O)[C@H](CCCCCC(=O)[C@@H](C)O)NC(=O)[C@H]2C[C@H](C)CN2C(=O)[C@H](CC2=CC=CC=C2)NC1=O

InChI Identifier

InChI=1S/C30H44N4O6/c1-5-30(4)29(40)32-23(17-21-12-8-6-9-13-21)28(39)34-18-19(2)16-24(34)27(38)31-22(26(37)33-30)14-10-7-11-15-25(36)20(3)35/h6,8-9,12-13,19-20,22-24,35H,5,7,10-11,14-18H2,1-4H3,(H,31,38)(H,32,40)(H,33,37)/t19-,20+,22-,23-,24+,30-/m0/s1

InChI Key

NJEYLEUCEPGDMG-PBYHWFFKSA-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
Acremonium sp. No.27082	Fungi	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
Macrolactam
Alpha-amino acid or derivatives
Acyloin
Monosaccharide
Benzenoid
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Pyrrolidine
Alpha-hydroxy ketone
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Ketone
Lactam
Organoheterocyclic compound
Azacycle
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	2.13	ALOGPS
logP	2.16	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	10.78	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	144.91 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	149.55 m³·mol⁻¹	ChemAxon
Polarizability	60.94 Å³	ChemAxon
Number of Rings	3	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

Not Available

Chemspider ID

8385143

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10209646

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for FR 235222 (NP0061001)

MOL for NP0061001 (FR 235222)

3D MOL for NP0061001 (FR 235222)

3D SDF for NP0061001 (FR 235222)

3D-SDF for NP0061001 (FR 235222)

PDB for NP0061001 (FR 235222)

3D PDB for NP0061001 (FR 235222)

SMILES for NP0061001 (FR 235222)

INCHI for NP0061001 (FR 235222)

Structure for NP0061001 (FR 235222)

3D Structure for NP0061001 (FR 235222)