Np mrd loader

Showing NP-Card for Mysumamine D (NP0333252)

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Record Information
Version2.0
Created at2024-05-14 21:16:47 UTC
Updated at2024-09-03 04:21:44 UTC
NP-MRD IDNP0333252
Natural Product DOIhttps://doi.org/10.57994/2589
Secondary Accession NumbersNone
Natural Product Identification
Common NameMysumamine D
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0333252 (Mysumamine D)


  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
Download

3D MOL for NP0333252 (Mysumamine D)

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3D SDF for NP0333252 (Mysumamine D)

  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

$$$$

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3D-SDF for NP0333252 (Mysumamine D)
Download
PDB for NP0333252 (Mysumamine D)
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

Download
3D PDB for NP0333252 (Mysumamine D)
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SMILES for NP0333252 (Mysumamine D)
[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]
Download
INCHI for NP0333252 (Mysumamine D)
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
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View in JSmol
SynonymsNot Available
Chemical FormulaC20H31N3O2
Average Mass345.4870 Da
Monoisotopic Mass345.24163 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 NumberNot 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 KeyRRLWKBCGZYOKMD-UDDUUXAESA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
Predicted Spectra
Not Available
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 500.11, CDCl3, simulated)Not AvailableNot AvailableNot Available2024-05-14View Spectrum
Species
Species of Origin
Species NameSourceReference
effusum
      Not Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.22ChemAxon
pKa (Strongest Acidic)12.25ChemAxon
pKa (Strongest Basic)7.51ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area47.02 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity94.87 m³·mol⁻¹ChemAxon
Polarizability39.62 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available