NP-MRD: Showing NP-Card for Mysumamine D (NP0333252)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-05-14 21:16:47 UTC

Updated at

2024-09-03 04:21:44 UTC

NP-MRD ID

NP0333252

Natural Product DOI

https://doi.org/10.57994/2589

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Mysumamine D

Description

Mysumamine D belongs to the class of organic compounds known as quinoline carboxamides. These are quinolines in which the quinoline ring system is substituted by one or more carboxamide groups. Based on a literature review very few articles have been published on Mysumamine D.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01262323532D          

 31 36  0  0  1  0            999 V2000
   -0.2700   -2.2282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700   -1.6046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8101   -0.9809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203   -1.1368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903   -1.9164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1604   -2.6959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502   -2.5400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401   -2.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.0077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604   -0.5132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9705   -0.6691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5106   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5908   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405   -1.4486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7806   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004   -2.0723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5106   -2.2282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705   -2.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304   -3.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203   -3.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    0.1105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903    0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401   -0.2014    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2700    0.5782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  2  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11  5  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
 17 12  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  6  0  0  0
 19 17  1  0  0  0  0
 19  6  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  8 23  1  0  0  0  0
 11 24  1  6  0  0  0
 11 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  0  0  0  0
  3 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
  2 31  1  0  0  0  0
M  END


  Mrv2104 01262323532D          

 31 36  0  0  1  0            999 V2000
   -0.2700   -2.2282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700   -1.6046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8101   -0.9809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203   -1.1368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903   -1.9164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1604   -2.6959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502   -2.5400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401   -2.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.0077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604   -0.5132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9705   -0.6691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5106   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5908   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405   -1.4486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7806   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004   -2.0723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5106   -2.2282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705   -2.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304   -3.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203   -3.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    0.1105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903    0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401   -0.2014    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2700    0.5782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  2  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11  5  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
 17 12  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  6  0  0  0
 19 17  1  0  0  0  0
 19  6  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  8 23  1  0  0  0  0
 11 24  1  6  0  0  0
 11 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  0  0  0  0
  3 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
  2 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333252

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12CC[C@@]3([H])CCC[C@@]4(O)C(=O)N5CCC[C@@]([H])([C@]6([H])CCCCN16)[C@]5([H])N2[C@]34[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H31N3O2/c24-19-20(25)10-3-5-13-8-9-16-21-11-2-1-7-15(21)14-6-4-12-22(19)18(14)23(16)17(13)20/h13-18,25H,1-12H2/t13-,14+,15+,16+,17-,18+,20+/m1/s1

> <INCHI_KEY>
RRLWKBCGZYOKMD-UDDUUXAESA-N

> <FORMULA>
C20H31N3O2

> <MOLECULAR_WEIGHT>
345.487

> <EXACT_MASS>
345.24162725

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
39.61885039274947

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S,6S,12S,15R,19S,20R,22R)-19-hydroxy-1,11,21-triazahexacyclo[17.3.1.0^{5,22}.0^{6,11}.0^{12,21}.0^{15,20}]tricosan-23-one

> <JCHEM_LOGP>
2.221358257

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.250316189274933

> <JCHEM_PKA_STRONGEST_BASIC>
7.50989832273435

> <JCHEM_POLAR_SURFACE_AREA>
47.02

> <JCHEM_REFRACTIVITY>
94.8681

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(5S,6S,12S,15R,19S,20R,22R)-19-hydroxy-1,11,21-triazahexacyclo[17.3.1.0^{5,22}.0^{6,11}.0^{12,21}.0^{15,20}]tricosan-23-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-JAN-23         0                                  
HETATM    1  O   UNK     0      -0.504  -4.159   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.504  -2.995   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.512  -1.831   0.000  0.00  0.00           C+0
HETATM    4  H   UNK     0       0.000  -1.540   0.000  0.00  0.00           H+0
HETATM    5  N   UNK     0       3.024  -2.122   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       3.529  -3.577   0.000  0.00  0.00           C+0
HETATM    7  H   UNK     0       4.033  -5.032   0.000  0.00  0.00           H+0
HETATM    8  N   UNK     0       2.520  -4.741   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       1.008  -4.450   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.000  -5.614   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.033  -0.958   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       5.545  -1.249   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       6.553  -0.085   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.065  -0.376   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.569  -1.831   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.561  -2.995   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.049  -2.704   0.000  0.00  0.00           C+0
HETATM   18  H   UNK     0       7.057  -1.540   0.000  0.00  0.00           H+0
HETATM   19  C   UNK     0       5.041  -3.868   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0       6.553  -4.159   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0       5.545  -5.323   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.537  -6.488   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.024  -6.197   0.000  0.00  0.00           C+0
HETATM   24  H   UNK     0       5.041   0.206   0.000  0.00  0.00           H+0
HETATM   25  C   UNK     0       3.529   0.497   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.016   0.788   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.008  -0.376   0.000  0.00  0.00           C+0
HETATM   28  H   UNK     0       0.504   1.079   0.000  0.00  0.00           H+0
HETATM   29  C   UNK     0      -0.504  -0.085   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.512  -1.249   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.008  -2.704   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    9   31                                             
CONECT    3    2    4    5   27                                             
CONECT    4    3                                                            
CONECT    5    3    6   11                                                  
CONECT    6    5    7    8   19                                             
CONECT    7    6                                                            
CONECT    8    6    9   23                                                  
CONECT    9    8    2   10                                                  
CONECT   10    9                                                            
CONECT   11    5   12   24   25                                             
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   12   16   18   19                                             
CONECT   18   17                                                            
CONECT   19   17    6   20   21                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22    8                                                       
CONECT   24   11                                                            
CONECT   25   11   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26    3   28   29                                             
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30    2                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₃₁N₃O₂

Average Mass

345.4870 Da

Monoisotopic Mass

345.24163 Da

IUPAC Name

(5S,6S,12S,15R,19S,20R,22R)-19-hydroxy-1,11,21-triazahexacyclo[17.3.1.0^{5,22}.0^{6,11}.0^{12,21}.0^{15,20}]tricosan-23-one

Traditional Name

(5S,6S,12S,15R,19S,20R,22R)-19-hydroxy-1,11,21-triazahexacyclo[17.3.1.0^{5,22}.0^{6,11}.0^{12,21}.0^{15,20}]tricosan-23-one

CAS Registry Number

Not Available

SMILES

[H][C@]12CC[C@@]3([H])CCC[C@@]4(O)C(=O)N5CCC[C@@]([H])([C@]6([H])CCCCN16)[C@]5([H])N2[C@]34[H]

InChI Identifier

InChI=1S/C20H31N3O2/c24-19-20(25)10-3-5-13-8-9-16-21-11-2-1-7-15(21)14-6-4-12-22(19)18(14)23(16)17(13)20/h13-18,25H,1-12H2/t13-,14+,15+,16+,17-,18+,20+/m1/s1

InChI Key

RRLWKBCGZYOKMD-UDDUUXAESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 500.11, CDCl₃, simulated)	Not Available	Not Available	Not Available	2024-05-14	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
effusum		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as quinoline carboxamides. These are quinolines in which the quinoline ring system is substituted by one or more carboxamide groups.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Quinoline carboxamides

Direct Parent

Quinoline carboxamides

Alternative Parents

Substituents

Quinoline-8-carboxamide
Quinolidine
Pyridopyrimidine
N-acyl-piperidine
Pyrimidine
Pyridine
Piperidine
N-acyl-amine
1,3-diazinane
Tertiary carboxylic acid amide
Tertiary alcohol
Cyclic alcohol
Lactam
Carboxamide group
Azacycle
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	2.22	ChemAxon
pKa (Strongest Acidic)	12.25	ChemAxon
pKa (Strongest Basic)	7.51	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	47.02 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	94.87 m³·mol⁻¹	ChemAxon
Polarizability	39.62 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Mysumamine D (NP0333252)

MOL for NP0333252 (Mysumamine D)

3D MOL for NP0333252 (Mysumamine D)

3D SDF for NP0333252 (Mysumamine D)

3D-SDF for NP0333252 (Mysumamine D)

PDB for NP0333252 (Mysumamine D)

3D PDB for NP0333252 (Mysumamine D)

SMILES for NP0333252 (Mysumamine D)

INCHI for NP0333252 (Mysumamine D)

Structure for NP0333252 (Mysumamine D)

3D Structure for NP0333252 (Mysumamine D)