NP-MRD: Showing NP-Card for Mucronine B (NP0051104)

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Record Information

Version

2.0

Created at

2022-04-27 22:32:05 UTC

Updated at

2022-04-27 22:32:05 UTC

NP-MRD ID

NP0051104

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Mucronine B

Description

Mucronine B 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. Mucronine B is found in Ziziphus mucronata . Based on a literature review very few articles have been published on Mucronine B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282200322D          

 36 38  0  0  1  0            999 V2000
    2.6922    0.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4750    1.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406    1.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0236    2.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2408    2.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0751    1.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1893    3.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9720    3.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5891    2.9794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3718    3.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5375    4.0482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9889    2.6924    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7717    2.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9374    3.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3203    4.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4860    5.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  2 30  1  0  0  0  0
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 31 34  1  6  0  0  0
  1 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END

     RDKit          3D

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   -5.6291   -2.0128   -0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282200322D          

 36 38  0  0  1  0            999 V2000
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  1  2  2  0  0  0  0
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  1 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0051104

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2=C(OC)C=CC(=C2)\C=C/NC(=O)[C@H](CC2=CC=CC=C2)NC1=O)NC

> <INCHI_IDENTIFIER>
InChI=1S/C28H36N4O4/c1-5-18(2)25-28(35)31-23(16-19-9-7-6-8-10-19)26(33)30-14-13-20-11-12-24(36-4)21(15-20)17-22(29-3)27(34)32-25/h6-15,18,22-23,25,29H,5,16-17H2,1-4H3,(H,30,33)(H,31,35)(H,32,34)/b14-13-/t18-,22-,23-,25-/m0/s1

> <INCHI_KEY>
HBLUGHSSFJXCOA-DEYBTNLMSA-N

> <FORMULA>
C28H36N4O4

> <MOLECULAR_WEIGHT>
492.62

> <EXACT_MASS>
492.273655655

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
53.059499350649084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z,6S,9S,12S)-6-benzyl-9-[(2S)-butan-2-yl]-15-methoxy-12-(methylamino)-4,7,10-triazabicyclo[12.3.1]octadeca-1(18),2,14,16-tetraene-5,8,11-trione

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
2.819177443666666

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.976532906277638

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.946592940259848

> <JCHEM_PKA_STRONGEST_BASIC>
8.163784629980109

> <JCHEM_POLAR_SURFACE_AREA>
108.56000000000002

> <JCHEM_REFRACTIVITY>
139.28609999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,6S,9S,12S)-6-benzyl-9-[(2S)-butan-2-yl]-15-methoxy-12-(methylamino)-4,7,10-triazabicyclo[12.3.1]octadeca-1(18),2,14,16-tetraene-5,8,11-trione

> <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       5.025   1.571   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.487   2.058   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.796   3.566   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.644   4.589   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.183   4.102   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.874   2.594   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.953   6.097   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.414   6.584   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       8.566   5.562   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      10.027   6.048   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      10.337   7.557   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      11.179   5.026   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.640   5.512   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.950   7.021   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.798   8.043   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.107   9.552   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.568  10.038   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.720   9.016   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.411   7.507   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      10.870   3.517   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      12.022   2.495   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.483   2.982   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      11.713   0.986   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      10.138   0.385   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       9.378  -0.954   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.014  -2.356   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.869  -0.645   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       6.732  -1.683   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       5.264  -1.218   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.697   0.886   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.886  -0.010   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.337   0.508   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.613   2.023   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.610  -1.525   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.716   0.063   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.255  -0.424   0.000  0.00  0.00           C+0
CONECT    1    2    6   35                                                  
CONECT    2    1    3   30                                                  
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   20                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   12   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   31                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27    2                                                       
CONECT   31   23   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31                                                            
CONECT   35    1   36                                                       
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₆N₄O₄

Average Mass

492.6200 Da

Monoisotopic Mass

492.27366 Da

IUPAC Name

(2Z,6S,9S,12S)-6-benzyl-9-[(2S)-butan-2-yl]-15-methoxy-12-(methylamino)-4,7,10-triazabicyclo[12.3.1]octadeca-1(18),2,14,16-tetraene-5,8,11-trione

Traditional Name

(2Z,6S,9S,12S)-6-benzyl-9-[(2S)-butan-2-yl]-15-methoxy-12-(methylamino)-4,7,10-triazabicyclo[12.3.1]octadeca-1(18),2,14,16-tetraene-5,8,11-trione

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2=C(OC)C=CC(=C2)\C=C/NC(=O)[C@H](CC2=CC=CC=C2)NC1=O)NC

InChI Identifier

InChI=1S/C28H36N4O4/c1-5-18(2)25-28(35)31-23(16-19-9-7-6-8-10-19)26(33)30-14-13-20-11-12-24(36-4)21(15-20)17-22(29-3)27(34)32-25/h6-15,18,22-23,25,29H,5,16-17H2,1-4H3,(H,30,33)(H,31,35)(H,32,34)/b14-13-/t18-,22-,23-,25-/m0/s1

InChI Key

HBLUGHSSFJXCOA-DEYBTNLMSA-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
Ziziphus mucronata	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
Macrolactam
Alpha-amino acid amide
Alpha-amino acid or derivatives
Anisole
Alkyl aryl ether
Aralkylamine
Benzenoid
Monocyclic benzene moiety
Secondary carboxylic acid amide
Amino acid or derivatives
Lactam
Carboxamide group
Organoheterocyclic compound
Secondary amine
Azacycle
Ether
Secondary aliphatic amine
Organooxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organopnictogen compound
Organonitrogen compound
Amine
Organic oxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

cyclic peptide (CHEBI:7013 )

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	2.01	ALOGPS
logP	2.82	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	10.95	ChemAxon
pKa (Strongest Basic)	8.16	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	108.56 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	139.29 m³·mol⁻¹	ChemAxon
Polarizability	53.06 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

C00002005

Chemspider ID

4444914

KEGG Compound ID

C10010

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5281593

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Mucronine B (NP0051104)

MOL for NP0051104 (Mucronine B)

3D MOL for NP0051104 (Mucronine B)

3D SDF for NP0051104 (Mucronine B)

3D-SDF for NP0051104 (Mucronine B)

PDB for NP0051104 (Mucronine B)

3D PDB for NP0051104 (Mucronine B)

SMILES for NP0051104 (Mucronine B)

INCHI for NP0051104 (Mucronine B)

Structure for NP0051104 (Mucronine B)

3D Structure for NP0051104 (Mucronine B)