NP-MRD: Showing NP-Card for 1,13-dimethyl-8-tridecyl-1,5,9,13-tetraazacycloheptadec-5-en-6-ol (NP0201308)

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Record Information

Version

2.0

Created at

2022-09-04 20:19:48 UTC

Updated at

2022-09-04 20:19:48 UTC

NP-MRD ID

NP0201308

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,13-dimethyl-8-tridecyl-1,5,9,13-tetraazacycloheptadec-5-en-6-ol

Description

Budmunchiamine G belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides. 1,13-dimethyl-8-tridecyl-1,5,9,13-tetraazacycloheptadec-5-en-6-ol is found in Albizia amara, Albizia gummifera and Albizia lebbeck. 1,13-dimethyl-8-tridecyl-1,5,9,13-tetraazacycloheptadec-5-en-6-ol was first documented in 1996 (PMID: 8864238). Based on a literature review very few articles have been published on budmunchiamine G.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042222192D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309042222192D          

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    7.2887   -9.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8728   -9.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9842  -10.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3319  -10.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5683  -10.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4570   -9.5520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1092   -9.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6934   -9.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5820   -8.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8184   -8.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071   -7.2924    0.0000 N   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
  4  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  4  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  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 14 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0201308

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCC1CC(O)=NCCCN(C)CCCCN(C)CCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C28H58N4O/c1-4-5-6-7-8-9-10-11-12-13-14-19-27-26-28(33)30-21-18-25-32(3)23-16-15-22-31(2)24-17-20-29-27/h27,29H,4-26H2,1-3H3,(H,30,33)

> <INCHI_KEY>
YCWNIHIHFQDYID-UHFFFAOYSA-N

> <FORMULA>
C28H58N4O

> <MOLECULAR_WEIGHT>
466.799

> <EXACT_MASS>
466.461062504

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
61.88743606192702

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,13-dimethyl-8-tridecyl-1,5,9,13-tetraazacycloheptadec-5-en-6-ol

> <JCHEM_LOGP>
3.38758005940505

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9102250606071367

> <JCHEM_PKA_STRONGEST_BASIC>
10.365411080529022

> <JCHEM_POLAR_SURFACE_AREA>
51.10000000000001

> <JCHEM_REFRACTIVITY>
145.58179999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1,13-dimethyl-8-tridecyl-1,5,9,13-tetraazacycloheptadec-5-en-6-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0     -10.998 -11.754   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.665 -12.524   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.331 -11.754   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.997 -12.524   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.664 -11.754   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.330 -12.524   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.996 -11.754   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.662 -12.524   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.329 -11.754   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.005 -12.524   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.339 -11.754   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.672 -12.524   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.006 -11.754   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.340 -12.524   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.613 -11.008   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.139 -10.801   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.868  -9.444   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0       8.809 -12.188   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      10.339 -12.893   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.547 -14.419   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.972 -15.002   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      12.180 -16.527   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      13.606 -17.110   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.963 -17.470   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.170 -18.996   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.953 -19.939   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.527 -19.356   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       8.320 -17.830   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       9.537 -16.887   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.894 -17.247   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.686 -15.721   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.261 -15.138   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       5.053 -13.613   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   33                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   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                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   14                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₅₈N₄O

Average Mass

466.7990 Da

Monoisotopic Mass

466.46106 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC1CC(O)=NCCCN(C)CCCCN(C)CCCN1

InChI Identifier

InChI=1S/C28H58N4O/c1-4-5-6-7-8-9-10-11-12-13-14-19-27-26-28(33)30-21-18-25-32(3)23-16-15-22-31(2)24-17-20-29-27/h27,29H,4-26H2,1-3H3,(H,30,33)

InChI Key

YCWNIHIHFQDYID-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
Albizia amara	LOTUS Database	35616633
Albizia gummifera	LOTUS Database	35616633
Albizia lebbeck	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolactams

Sub Class

Not Available

Direct Parent

Macrolactams

Alternative Parents

Substituents

Macrolactam
Beta amino acid or derivatives
Amino acid or derivatives
Carboxamide group
Lactam
Secondary carboxylic acid amide
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid derivative
Secondary aliphatic amine
Azacycle
Secondary amine
Organoheterocyclic compound
Hydrocarbon derivative
Amine
Organic oxide
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Carbonyl group
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

C00027983

Chemspider ID

23339622

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15337611

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Rukunga GM, Waterman PG: New macrocyclic spermine (budmunchiamine) alkaloids from Albizia gummifera: with some observations on the structure--activity relationships of the budmunchiamines. J Nat Prod. 1996 Sep;59(9):850-3. doi: 10.1021/np960397d. [PubMed:8864238 ]
LOTUS database [Link]

Showing NP-Card for 1,13-dimethyl-8-tridecyl-1,5,9,13-tetraazacycloheptadec-5-en-6-ol (NP0201308)

MOL for NP0201308 (1,13-dimethyl-8-tridecyl-1,5,9,13-tetraazacycloheptadec-5-en-6-ol)

3D MOL for NP0201308 (1,13-dimethyl-8-tridecyl-1,5,9,13-tetraazacycloheptadec-5-en-6-ol)

3D SDF for NP0201308 (1,13-dimethyl-8-tridecyl-1,5,9,13-tetraazacycloheptadec-5-en-6-ol)

3D-SDF for NP0201308 (1,13-dimethyl-8-tridecyl-1,5,9,13-tetraazacycloheptadec-5-en-6-ol)

PDB for NP0201308 (1,13-dimethyl-8-tridecyl-1,5,9,13-tetraazacycloheptadec-5-en-6-ol)

3D PDB for NP0201308 (1,13-dimethyl-8-tridecyl-1,5,9,13-tetraazacycloheptadec-5-en-6-ol)

SMILES for NP0201308 (1,13-dimethyl-8-tridecyl-1,5,9,13-tetraazacycloheptadec-5-en-6-ol)

INCHI for NP0201308 (1,13-dimethyl-8-tridecyl-1,5,9,13-tetraazacycloheptadec-5-en-6-ol)

Structure for NP0201308 (1,13-dimethyl-8-tridecyl-1,5,9,13-tetraazacycloheptadec-5-en-6-ol)

3D Structure for NP0201308 (1,13-dimethyl-8-tridecyl-1,5,9,13-tetraazacycloheptadec-5-en-6-ol)