NP-MRD: Showing NP-Card for 9,13-dimethyl-8-pentadecyl-1,5,9,13-tetraazacycloheptadec-5-en-6-ol (NP0174385)

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Record Information

Version

2.0

Created at

2022-09-03 11:37:42 UTC

Updated at

2022-09-03 11:37:42 UTC

NP-MRD ID

NP0174385

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

14-Normethylbudmunchiamine K 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. 9,13-dimethyl-8-pentadecyl-1,5,9,13-tetraazacycloheptadec-5-en-6-ol is found in Albizia schimperiana. Based on a literature review very few articles have been published on 14-normethylbudmunchiamine K.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032213372D          

 35 35  0  0  0  0            999 V2000
   -4.7629    7.2877    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


  Mrv1652309032213372D          

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    5.2397    8.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4632    7.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9581    8.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1335    8.4608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4224    9.1681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3395   10.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9918   10.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8804   11.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5327   11.8948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2963   11.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9486   12.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7122   11.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8235   10.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1712   10.4527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4076   10.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2826    9.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6303    9.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7416    8.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0893    7.8075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2184    6.9927    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  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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  4  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 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
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 16 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0174385

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC1CC(O)=NCCCNCCCCN(C)CCCN1C

> <INCHI_IDENTIFIER>
InChI=1S/C30H62N4O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-29-28-30(35)32-24-19-23-31-22-17-18-25-33(2)26-20-27-34(29)3/h29,31H,4-28H2,1-3H3,(H,32,35)

> <INCHI_KEY>
BRSMPVGCTMVIOT-UHFFFAOYSA-N

> <FORMULA>
C30H62N4O

> <MOLECULAR_WEIGHT>
494.853

> <EXACT_MASS>
494.492362632

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
65.28124618971877

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.43

> <JCHEM_LOGP>
4.201429625997518

> <ALOGPS_LOGS>
-6.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9733101312059143

> <JCHEM_PKA_STRONGEST_BASIC>
10.760067675156671

> <JCHEM_POLAR_SURFACE_AREA>
51.10000000000001

> <JCHEM_REFRACTIVITY>
154.78379999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.37e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -8.891  13.604   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.557  12.834   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.223  13.604   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.890  12.834   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.556  13.604   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.222  12.834   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.889  13.604   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.445  12.834   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.779  13.604   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.112  12.834   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.446  13.604   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.780  12.834   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.113  13.604   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.447  12.834   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.781  13.604   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.781  15.144   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.331  14.623   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.388  15.841   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.849  15.794   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0       8.255  17.114   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       8.100  18.792   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.318  19.735   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.110  21.261   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      10.328  22.204   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      11.753  21.621   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.971  22.564   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.396  21.981   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.604  20.455   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      13.386  19.512   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      11.961  20.095   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.594  17.986   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.377  17.043   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.584  15.517   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      11.367  14.574   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      11.608  13.053   0.000  0.00  0.00           C+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                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   34                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   16   35                                                  
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₆₂N₄O

Average Mass

494.8530 Da

Monoisotopic Mass

494.49236 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC1CC(O)=NCCCNCCCCN(C)CCCN1C

InChI Identifier

InChI=1S/C30H62N4O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-29-28-30(35)32-24-19-23-31-22-17-18-25-33(2)26-20-27-34(29)3/h29,31H,4-28H2,1-3H3,(H,32,35)

InChI Key

BRSMPVGCTMVIOT-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 schimperiana	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
Amino acid or derivatives
Carboxamide group
Lactam
Secondary carboxylic acid amide
Tertiary amine
Tertiary aliphatic amine
Carboxylic acid derivative
Secondary aliphatic amine
Secondary amine
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Amine
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
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
logP	6.43	ALOGPS
logP	4.2	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	3.97	ChemAxon
pKa (Strongest Basic)	10.76	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	51.1 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	154.78 m³·mol⁻¹	ChemAxon
Polarizability	65.28 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

23339625

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44566835

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 9,13-dimethyl-8-pentadecyl-1,5,9,13-tetraazacycloheptadec-5-en-6-ol (NP0174385)

MOL for NP0174385 (9,13-dimethyl-8-pentadecyl-1,5,9,13-tetraazacycloheptadec-5-en-6-ol)

3D MOL for NP0174385 (9,13-dimethyl-8-pentadecyl-1,5,9,13-tetraazacycloheptadec-5-en-6-ol)

3D SDF for NP0174385 (9,13-dimethyl-8-pentadecyl-1,5,9,13-tetraazacycloheptadec-5-en-6-ol)

3D-SDF for NP0174385 (9,13-dimethyl-8-pentadecyl-1,5,9,13-tetraazacycloheptadec-5-en-6-ol)

PDB for NP0174385 (9,13-dimethyl-8-pentadecyl-1,5,9,13-tetraazacycloheptadec-5-en-6-ol)

3D PDB for NP0174385 (9,13-dimethyl-8-pentadecyl-1,5,9,13-tetraazacycloheptadec-5-en-6-ol)

SMILES for NP0174385 (9,13-dimethyl-8-pentadecyl-1,5,9,13-tetraazacycloheptadec-5-en-6-ol)

INCHI for NP0174385 (9,13-dimethyl-8-pentadecyl-1,5,9,13-tetraazacycloheptadec-5-en-6-ol)

Structure for NP0174385 (9,13-dimethyl-8-pentadecyl-1,5,9,13-tetraazacycloheptadec-5-en-6-ol)

3D Structure for NP0174385 (9,13-dimethyl-8-pentadecyl-1,5,9,13-tetraazacycloheptadec-5-en-6-ol)