NP-MRD: Showing NP-Card for Polyneurine I (NP0332066)

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Record Information

Version

1.0

Created at

2023-10-31 20:17:42 UTC

Updated at

2024-05-09 07:36:36 UTC

NP-MRD ID

NP0332066

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Polyneurine I

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 10312320172D          

 29 34  0  0  1  0            999 V2000
    2.6180    0.7240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0816    0.0416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4802   -0.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5337    0.8459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2655    1.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0347    1.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6776    1.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5513    2.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7821    2.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1392    2.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3052    2.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0167    1.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    1.3201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1957    0.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1617   -0.0833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1011   -0.9060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2647    0.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9379    1.0437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2861    1.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5397    2.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8550    2.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2640    3.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4423    2.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6783    2.4294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5470    1.6140    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6964    0.8026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3837    2.4364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9732    3.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8172    2.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  4 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 13 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  2  0  0  0  0
 25 13  1  0  0  0  0
 25 18  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 11 29  1  0  0  0  0
M  END


  Mrv2104 10312320172D          

 29 34  0  0  1  0            999 V2000
    2.6180    0.7240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0816    0.0416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4802   -0.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5337    0.8459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2655    1.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0347    1.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6776    1.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5513    2.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7821    2.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1392    2.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3052    2.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0167    1.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    1.3201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1957    0.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1617   -0.0833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1011   -0.9060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2647    0.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9379    1.0437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2861    1.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5397    2.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8550    2.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2640    3.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4423    2.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6783    2.4294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5470    1.6140    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6964    0.8026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3837    2.4364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9732    3.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8172    2.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  4 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 13 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  2  0  0  0  0
 25 13  1  0  0  0  0
 25 18  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332066

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12[C@H]3CCN1CCC1=C4N(C5=CC=CC=C15)[C@@]([H])(O)[C@]([H])(C3)C[C@]24C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C21H24N2O3/c1-26-20(25)21-11-13-10-12-6-8-22(17(12)21)9-7-15-14-4-2-3-5-16(14)23(18(15)21)19(13)24/h2-5,12-13,17,19,24H,6-11H2,1H3/t12-,13+,17-,19-,21-/m0/s1

> <INCHI_KEY>
UNWNXEQCDNMKFC-QBTXCOICSA-N

> <FORMULA>
C21H24N2O3

> <MOLECULAR_WEIGHT>
352.434

> <EXACT_MASS>
352.178692641

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
37.90125662450297

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (9S,10R,12S,13S,14R)-9-hydroxy-8,17-diazahexacyclo[10.7.1.1^{10,14}.0^{2,7}.0^{8,20}.0^{13,17}]henicosa-1(20),2,4,6-tetraene-12-carboxylate

> <JCHEM_LOGP>
2.345868537

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.08084422985262

> <JCHEM_PKA_STRONGEST_BASIC>
9.54979431689678

> <JCHEM_POLAR_SURFACE_AREA>
54.7

> <JCHEM_REFRACTIVITY>
97.58769999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl (9S,10R,12S,13S,14R)-9-hydroxy-8,17-diazahexacyclo[10.7.1.1^{10,14}.0^{2,7}.0^{8,20}.0^{13,17}]henicosa-1(20),2,4,6-tetraene-12-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-OCT-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-OCT-23         0                                  
HETATM    1  H   UNK     0       4.887   1.352   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       5.752   0.078   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.496  -1.322   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       6.596   1.579   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       7.962   2.439   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.398   1.882   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.598   2.847   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.362   4.369   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.927   4.926   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.726   3.961   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.170   4.276   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.631   2.802   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.228   2.464   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.099   0.984   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.035  -0.155   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0       3.922  -1.691   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0       2.361   0.330   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.751   1.948   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.534   3.004   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.007   4.508   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.463   4.031   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.360   5.601   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.826   5.464   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.999   4.535   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.888   3.013   0.000  0.00  0.00           C+0
HETATM   26  H   UNK     0       3.167   1.498   0.000  0.00  0.00           H+0
HETATM   27  N   UNK     0       2.583   4.548   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       3.683   5.715   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.259   5.593   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   15                                             
CONECT    3    2                                                            
CONECT    4    2    5   12                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10   12   29                                                  
CONECT   12   11    4   13                                                  
CONECT   13   12   14   21   25                                             
CONECT   14   13   15                                                       
CONECT   15   14    2   16   17                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   25                                                  
CONECT   19   18   20                                                       
CONECT   20   19   27                                                       
CONECT   21   13   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21                                                            
CONECT   25   13   18   26   27                                             
CONECT   26   25                                                            
CONECT   27   25   20   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   11                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₄N₂O₃

Average Mass

352.4340 Da

Monoisotopic Mass

352.17869 Da

IUPAC Name

methyl (9S,10R,12S,13S,14R)-9-hydroxy-8,17-diazahexacyclo[10.7.1.1^{10,14}.0^{2,7}.0^{8,20}.0^{13,17}]henicosa-1(20),2,4,6-tetraene-12-carboxylate

Traditional Name

methyl (9S,10R,12S,13S,14R)-9-hydroxy-8,17-diazahexacyclo[10.7.1.1^{10,14}.0^{2,7}.0^{8,20}.0^{13,17}]henicosa-1(20),2,4,6-tetraene-12-carboxylate

CAS Registry Number

Not Available

SMILES

[H][C@@]12[C@H]3CCN1CCC1=C4N(C5=CC=CC=C15)[C@@]([H])(O)[C@]([H])(C3)C[C@]24C(=O)OC

InChI Identifier

InChI=1S/C21H24N2O3/c1-26-20(25)21-11-13-10-12-6-8-22(17(12)21)9-7-15-14-4-2-3-5-16(14)23(18(15)21)19(13)24/h2-5,12-13,17,19,24H,6-11H2,1H3/t12-,13+,17-,19-,21-/m0/s1

InChI Key

UNWNXEQCDNMKFC-QBTXCOICSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D_DEPT NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	yylow@um.edu.my	Department of Chemistry, Faculty of Science, Universiti Malaya	Yun-Yee Low	2024-05-04	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	yylow@um.edu.my	Department of Chemistry, Faculty of Science, Universiti Malaya	Yun-Yee Low	2023-10-31	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	yylow@um.edu.my	Department of Chemistry, Faculty of Science, Universiti Malaya	Yun-Yee Low	2023-10-31	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	yylow@um.edu.my	Department of Chemistry, Faculty of Science, Universiti Malaya	Yun-Yee Low	2023-10-31	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	yylow@um.edu.my	Department of Chemistry, Faculty of Science, Universiti Malaya	Yun-Yee Low	2023-10-31	View Spectrum
1D NMR	[¹³C, ] NMR Spectrum (2D, 151 MHz, CDCl3, experimental)	yylow@um.edu.my	Department of Chemistry, Faculty of Science, Universiti Malaya	Yun-Yee Low	2023-10-31	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	yylow@um.edu.my	Department of Chemistry, Faculty of Science, Universiti Malaya	Yun-Yee Low	2023-10-31	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
polyneura		Not Available

Chemical Taxonomy

Classification

Not classified

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	2.35	ChemAxon
pKa (Strongest Acidic)	13.08	ChemAxon
pKa (Strongest Basic)	9.55	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.7 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	97.59 m³·mol⁻¹	ChemAxon
Polarizability	37.9 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

Not Available

References

General References

Not Available

Showing NP-Card for Polyneurine I (NP0332066)

MOL for NP0332066 (Polyneurine I)

3D MOL for NP0332066 (Polyneurine I)

3D SDF for NP0332066 (Polyneurine I)

3D-SDF for NP0332066 (Polyneurine I)

PDB for NP0332066 (Polyneurine I)

3D PDB for NP0332066 (Polyneurine I)

SMILES for NP0332066 (Polyneurine I)

INCHI for NP0332066 (Polyneurine I)

Structure for NP0332066 (Polyneurine I)

3D Structure for NP0332066 (Polyneurine I)